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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/ff-a41c0a2d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 25 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((............))))....._ chain: 1: _........((((........))))._ nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 280.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 280.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 280.279077 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -44.106 Base-Backbone interact. energy: 60.215 local terms energy: 364.311535 where: bonds (distance) C4'-P energy: 383.324 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: 15.619 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.583 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -225.676369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.676369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.412481 (E_RNA) where: Base-Base interactions energy: -165.997 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.062 local terms energy: -64.353567 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 4.736 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -231.412220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.412220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.041702 (E_RNA) where: Base-Base interactions energy: -170.207 where: short stacking energy: -63.486 Base-Backbone interact. energy: 1.612 local terms energy: -66.446394 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 3.629 (S_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: -227.520860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.520860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.846856 (E_RNA) where: Base-Base interactions energy: -157.517 where: short stacking energy: -55.921 Base-Backbone interact. energy: -1.946 local terms energy: -69.384114 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 1.326 (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: 2 Temperature: 1.050000 Total energy: -187.696390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.696390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.385654 (E_RNA) where: Base-Base interactions energy: -123.821 where: short stacking energy: -46.457 Base-Backbone interact. energy: 4.407 local terms energy: -70.971351 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 2.689 (S_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: -199.894363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.894363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.213123 (E_RNA) where: Base-Base interactions energy: -135.265 where: short stacking energy: -53.719 Base-Backbone interact. energy: -1.203 local terms energy: -66.745151 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 3.319 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -194.167724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.167724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.883602 (E_RNA) where: Base-Base interactions energy: -137.183 where: short stacking energy: -55.176 Base-Backbone interact. energy: -0.973 local terms energy: -57.727140 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 1.716 (S_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: -166.220345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.220345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.224626 (E_RNA) where: Base-Base interactions energy: -109.857 where: short stacking energy: -45.066 Base-Backbone interact. energy: 6.970 local terms energy: -66.337051 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 3.004 (S_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: -164.605952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.605952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.419924 (E_RNA) where: Base-Base interactions energy: -109.422 where: short stacking energy: -39.910 Base-Backbone interact. energy: 1.573 local terms energy: -60.571264 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 3.814 (S_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: -176.030035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.030035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.931450 (E_RNA) where: Base-Base interactions energy: -121.530 where: short stacking energy: -49.546 Base-Backbone interact. energy: -0.080 local terms energy: -57.320906 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -2.983 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 2.901 (S_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: -173.969927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.969927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.416339 (E_RNA) where: Base-Base interactions energy: -121.031 where: short stacking energy: -49.606 Base-Backbone interact. energy: -0.279 local terms energy: -63.105575 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 10.446 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -229.781909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.781909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.561197 (E_RNA) where: Base-Base interactions energy: -167.221 where: short stacking energy: -66.283 Base-Backbone interact. energy: -0.308 local terms energy: -66.031640 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 3.779 (S_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: 3 Temperature: 0.950000 Total energy: -228.734984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.734984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.070323 (E_RNA) where: Base-Base interactions energy: -155.813 where: short stacking energy: -62.999 Base-Backbone interact. energy: -0.109 local terms energy: -74.148074 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 1.335 (S_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: 3 Temperature: 1.000000 Total energy: -249.745940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.745940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.587773 (E_RNA) where: Base-Base interactions energy: -174.125 where: short stacking energy: -65.168 Base-Backbone interact. energy: 0.655 local terms energy: -78.117763 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 1.842 (S_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: -219.366606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.366606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.855626 (E_RNA) where: Base-Base interactions energy: -147.886 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.135 local terms energy: -76.834048 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 5.489 (S_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: -195.535070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.535070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.447105 (E_RNA) where: Base-Base interactions energy: -135.457 where: short stacking energy: -45.837 Base-Backbone interact. energy: 2.723 local terms energy: -64.712876 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 1.912 (S_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: 3 Temperature: 1.150000 Total energy: -200.536761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.536761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.821100 (E_RNA) where: Base-Base interactions energy: -135.161 where: short stacking energy: -49.897 Base-Backbone interact. energy: 2.578 local terms energy: -68.238454 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -8.343 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -198.807330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.807330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.983553 (E_RNA) where: Base-Base interactions energy: -133.898 where: short stacking energy: -58.709 Base-Backbone interact. energy: 0.153 local terms energy: -70.238630 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 5.176 (S_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: -202.550254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.550254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.317621 (E_RNA) where: Base-Base interactions energy: -134.800 where: short stacking energy: -60.891 Base-Backbone interact. energy: 0.359 local terms energy: -76.876296 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 8.767 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -152.695029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.695029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.476897 (E_RNA) where: Base-Base interactions energy: -102.843 where: short stacking energy: -40.172 Base-Backbone interact. energy: -0.638 local terms energy: -54.995717 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -2.538 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 5.782 (S_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: -194.396566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.396566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.720972 (E_RNA) where: Base-Base interactions energy: -138.559 where: short stacking energy: -48.132 Base-Backbone interact. energy: 1.076 local terms energy: -65.237580 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 8.324 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -258.832588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.832588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.789419 (E_RNA) where: Base-Base interactions energy: -178.140 where: short stacking energy: -76.901 Base-Backbone interact. energy: -0.165 local terms energy: -81.484774 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -16.212 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -241.890792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.890792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.218985 (E_RNA) where: Base-Base interactions energy: -170.431 where: short stacking energy: -66.943 Base-Backbone interact. energy: 1.291 local terms energy: -73.078387 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -10.083 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -234.951976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.951976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.577194 (E_RNA) where: Base-Base interactions energy: -163.010 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.931 local terms energy: -72.636119 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 1.625 (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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -206.906624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.906624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.154424 (E_RNA) where: Base-Base interactions energy: -144.326 where: short stacking energy: -51.383 Base-Backbone interact. energy: -0.594 local terms energy: -71.234082 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 9.248 (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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -203.841312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.841312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.102179 (E_RNA) where: Base-Base interactions energy: -137.603 where: short stacking energy: -58.408 Base-Backbone interact. energy: -0.224 local terms energy: -67.275024 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -8.365 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -205.721140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.721140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.617074 (E_RNA) where: Base-Base interactions energy: -146.553 where: short stacking energy: -65.078 Base-Backbone interact. energy: -0.667 local terms energy: -61.397159 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 2.896 (S_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: -218.668495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.668495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.782101 (E_RNA) where: Base-Base interactions energy: -149.625 where: short stacking energy: -69.196 Base-Backbone interact. energy: -0.505 local terms energy: -77.652503 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 9.114 (S_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: 4 Temperature: 1.250000 Total energy: -199.701545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.701545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.286210 (E_RNA) where: Base-Base interactions energy: -148.403 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.379 local terms energy: -54.503996 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 3.585 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -199.369881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.369881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.393426 (E_RNA) where: Base-Base interactions energy: -133.949 where: short stacking energy: -53.264 Base-Backbone interact. energy: -0.590 local terms energy: -68.854120 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 4.024 (S_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: -170.044785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.044785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.550514 (E_RNA) where: Base-Base interactions energy: -120.078 where: short stacking energy: -48.929 Base-Backbone interact. energy: -0.728 local terms energy: -57.744893 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -248.669055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.669055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.323340 (E_RNA) where: Base-Base interactions energy: -167.315 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.929 local terms energy: -82.080232 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 1.654 (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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -242.848882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.848882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.682669 (E_RNA) where: Base-Base interactions energy: -167.404 where: short stacking energy: -68.782 Base-Backbone interact. energy: -1.090 local terms energy: -77.188716 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 2.834 (S_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: -231.202247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.202247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.261944 (E_RNA) where: Base-Base interactions energy: -173.234 where: short stacking energy: -61.537 Base-Backbone interact. energy: 3.680 local terms energy: -61.707964 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -4.274 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -215.764616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.764616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.878319 (E_RNA) where: Base-Base interactions energy: -151.474 where: short stacking energy: -66.534 Base-Backbone interact. energy: -0.224 local terms energy: -66.180383 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 2.114 (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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -212.466671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.466671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.918317 (E_RNA) where: Base-Base interactions energy: -147.065 where: short stacking energy: -73.987 Base-Backbone interact. energy: -0.108 local terms energy: -76.745323 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 11.452 (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: 5 Temperature: 1.150000 Total energy: -208.179428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.179428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.502243 (E_RNA) where: Base-Base interactions energy: -135.200 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.303 local terms energy: -76.000107 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 3.323 (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: 5 Temperature: 1.200000 Total energy: -216.705128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.705128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.701966 (E_RNA) where: Base-Base interactions energy: -153.508 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.454 local terms energy: -74.739803 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 11.997 (S_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: 5 Temperature: 1.250000 Total energy: -195.030860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.030860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.859258 (E_RNA) where: Base-Base interactions energy: -141.283 where: short stacking energy: -58.232 Base-Backbone interact. energy: 2.740 local terms energy: -59.316242 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 2.828 (S_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: -193.303040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.303040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.375257 (E_RNA) where: Base-Base interactions energy: -132.270 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.370 local terms energy: -64.735386 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 4.072 (S_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: -170.716010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.716010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.172534 (E_RNA) where: Base-Base interactions energy: -127.298 where: short stacking energy: -49.210 Base-Backbone interact. energy: -0.085 local terms energy: -50.789134 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 7.457 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -243.207742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.207742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.201737 (E_RNA) where: Base-Base interactions energy: -170.569 where: short stacking energy: -62.874 Base-Backbone interact. energy: -0.358 local terms energy: -75.275262 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 2.994 (S_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: -244.290560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.290560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.716649 (E_RNA) where: Base-Base interactions energy: -167.402 where: short stacking energy: -71.620 Base-Backbone interact. energy: 0.670 local terms energy: -78.984522 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -15.956 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -218.172633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.172633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.002274 (E_RNA) where: Base-Base interactions energy: -137.848 where: short stacking energy: -53.825 Base-Backbone interact. energy: -0.752 local terms energy: -81.402203 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 1.830 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -250.945522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.945522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.995148 (E_RNA) where: Base-Base interactions energy: -183.307 where: short stacking energy: -69.657 Base-Backbone interact. energy: 0.186 local terms energy: -67.873950 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.050 (S_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: 6 Temperature: 1.100000 Total energy: -223.822166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.822166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.750988 (E_RNA) where: Base-Base interactions energy: -163.611 where: short stacking energy: -53.512 Base-Backbone interact. energy: -0.133 local terms energy: -71.006926 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 10.929 (S_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: 6 Temperature: 1.150000 Total energy: -204.035622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.035622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.780591 (E_RNA) where: Base-Base interactions energy: -144.256 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.630 local terms energy: -67.895346 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 8.745 (S_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: 6 Temperature: 1.200000 Total energy: -209.588780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.588780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.511324 (E_RNA) where: Base-Base interactions energy: -159.695 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.204 local terms energy: -59.612384 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 9.923 (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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -187.090279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.090279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.355430 (E_RNA) where: Base-Base interactions energy: -139.116 where: short stacking energy: -55.280 Base-Backbone interact. energy: -0.240 local terms energy: -53.998626 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 6.265 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -188.908355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.908355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.605910 (E_RNA) where: Base-Base interactions energy: -135.017 where: short stacking energy: -56.025 Base-Backbone interact. energy: -0.385 local terms energy: -57.204017 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 3.698 (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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -166.740832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.740832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.088140 (E_RNA) where: Base-Base interactions energy: -117.419 where: short stacking energy: -40.839 Base-Backbone interact. energy: -0.448 local terms energy: -50.221601 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -1.409 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -244.146311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.146311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.384303 (E_RNA) where: Base-Base interactions energy: -174.381 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.831 local terms energy: -71.172868 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 2.238 (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: 7 Temperature: 0.950000 Total energy: -233.932457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.932457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.302255 (E_RNA) where: Base-Base interactions energy: -169.541 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.836 local terms energy: -66.925073 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 3.370 (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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -259.880360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.880360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.242894 (E_RNA) where: Base-Base interactions energy: -173.490 where: short stacking energy: -89.217 Base-Backbone interact. energy: -0.807 local terms energy: -87.946102 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 2.363 (S_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: 7 Temperature: 1.050000 Total energy: -256.465853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.465853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.531204 (E_RNA) where: Base-Base interactions energy: -182.061 where: short stacking energy: -69.309 Base-Backbone interact. energy: 1.218 local terms energy: -75.687962 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -11.794 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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -225.502542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.502542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.129497 (E_RNA) where: Base-Base interactions energy: -162.700 where: short stacking energy: -55.003 Base-Backbone interact. energy: 2.470 local terms energy: -74.899591 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 9.627 (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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -197.529466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.529466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.310146 (E_RNA) where: Base-Base interactions energy: -138.123 where: short stacking energy: -61.691 Base-Backbone interact. energy: -0.692 local terms energy: -64.495308 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 5.781 (S_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: 7 Temperature: 1.200000 Total energy: -208.703452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.703452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.220147 (E_RNA) where: Base-Base interactions energy: -147.154 where: short stacking energy: -59.483 Base-Backbone interact. energy: -0.174 local terms energy: -70.891876 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 9.517 (S_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: 7 Temperature: 1.250000 Total energy: -194.420755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.420755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.982170 (E_RNA) where: Base-Base interactions energy: -137.055 where: short stacking energy: -53.211 Base-Backbone interact. energy: -0.438 local terms energy: -63.489168 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 6.561 (S_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: 7 Temperature: 1.300000 Total energy: -184.262716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.262716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.327228 (E_RNA) where: Base-Base interactions energy: -123.529 where: short stacking energy: -50.918 Base-Backbone interact. energy: -0.244 local terms energy: -63.554587 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 3.065 (S_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: 7 Temperature: 1.350000 Total energy: -178.254302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.254302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.592924 (E_RNA) where: Base-Base interactions energy: -133.418 where: short stacking energy: -50.355 Base-Backbone interact. energy: 0.779 local terms energy: -47.953549 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 2.339 (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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -245.035416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.035416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.845973 (E_RNA) where: Base-Base interactions energy: -165.300 where: short stacking energy: -64.646 Base-Backbone interact. energy: 0.144 local terms energy: -81.689542 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 1.811 (S_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: 8 Temperature: 0.950000 Total energy: -239.992320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.992320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.627281 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -66.278 Base-Backbone interact. energy: -1.432 local terms energy: -75.001536 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 1.635 (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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -246.702575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.702575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.795963 (E_RNA) where: Base-Base interactions energy: -164.933 where: short stacking energy: -83.198 Base-Backbone interact. energy: -0.183 local terms energy: -83.679994 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 2.093 (S_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: 8 Temperature: 1.050000 Total energy: -233.159646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.159646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.395924 (E_RNA) where: Base-Base interactions energy: -166.677 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.280 local terms energy: -66.439157 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -7.361 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -229.897992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.897992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.561278 (E_RNA) where: Base-Base interactions energy: -156.740 where: short stacking energy: -71.743 Base-Backbone interact. energy: -0.953 local terms energy: -80.867598 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 8.663 (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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -210.202310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.202310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.961421 (E_RNA) where: Base-Base interactions energy: -154.352 where: short stacking energy: -70.508 Base-Backbone interact. energy: -0.375 local terms energy: -60.234425 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 4.759 (S_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: 8 Temperature: 1.200000 Total energy: -221.208499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.208499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.757352 (E_RNA) where: Base-Base interactions energy: -153.946 where: short stacking energy: -64.482 Base-Backbone interact. energy: 0.518 local terms energy: -78.329769 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 10.549 (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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -183.932079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.932079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.425342 (E_RNA) where: Base-Base interactions energy: -121.431 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.926 local terms energy: -68.068672 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 6.493 (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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -194.592448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.592448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.755793 (E_RNA) where: Base-Base interactions energy: -140.975 where: short stacking energy: -56.076 Base-Backbone interact. energy: 1.677 local terms energy: -60.457898 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 5.163 (S_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: 8 Temperature: 1.350000 Total energy: -165.329610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.329610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.606604 (E_RNA) where: Base-Base interactions energy: -123.200 where: short stacking energy: -48.252 Base-Backbone interact. energy: 0.293 local terms energy: -44.699833 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -2.161 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -6.713 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: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -248.367678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.367678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.104571 (E_RNA) where: Base-Base interactions energy: -174.546 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.744 local terms energy: -74.814999 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 1.737 (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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -264.791298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.791298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.181374 (E_RNA) where: Base-Base interactions energy: -179.599 where: short stacking energy: -79.830 Base-Backbone interact. energy: -0.249 local terms energy: -86.332865 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 1.390 (S_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: 9 Temperature: 1.000000 Total energy: -231.919436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.919436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.109803 (E_RNA) where: Base-Base interactions energy: -164.104 where: short stacking energy: -70.891 Base-Backbone interact. energy: -1.264 local terms energy: -67.741451 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -10.392 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -11.718 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: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -248.181413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.181413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.409914 (E_RNA) where: Base-Base interactions energy: -171.457 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.605 local terms energy: -76.347666 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -9.060 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -213.129358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.129358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.019049 (E_RNA) where: Base-Base interactions energy: -143.222 where: short stacking energy: -58.565 Base-Backbone interact. energy: -0.853 local terms energy: -77.943495 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 8.890 (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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -194.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.113703 (E_RNA) where: Base-Base interactions energy: -130.906 where: short stacking energy: -58.877 Base-Backbone interact. energy: -0.862 local terms energy: -70.345642 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 7.759 (S_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: 9 Temperature: 1.200000 Total energy: -189.820634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.820634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.158574 (E_RNA) where: Base-Base interactions energy: -134.356 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.529 local terms energy: -59.273884 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 4.338 (S_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: 9 Temperature: 1.250000 Total energy: -191.127486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.127486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.701248 (E_RNA) where: Base-Base interactions energy: -129.299 where: short stacking energy: -52.106 Base-Backbone interact. energy: -1.057 local terms energy: -66.345199 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 5.574 (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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -180.131317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.131317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.427580 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -44.403 Base-Backbone interact. energy: -0.183 local terms energy: -57.050781 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 5.296 (S_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: 9 Temperature: 1.350000 Total energy: -206.754932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.754932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.305607 (E_RNA) where: Base-Base interactions energy: -146.664 where: short stacking energy: -49.962 Base-Backbone interact. energy: 0.079 local terms energy: -60.721079 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -6.894 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -266.016184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.016184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.127474 (E_RNA) where: Base-Base interactions energy: -182.142 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.198 local terms energy: -84.787737 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -15.520 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: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -243.777581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.777581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.016978 (E_RNA) where: Base-Base interactions energy: -173.475 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.552 local terms energy: -72.990179 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -11.645 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: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -253.475151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.475151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.598540 (E_RNA) where: Base-Base interactions energy: -181.213 where: short stacking energy: -73.159 Base-Backbone interact. energy: 0.628 local terms energy: -73.013994 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -10.538 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -217.575901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.575901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.720395 (E_RNA) where: Base-Base interactions energy: -152.366 where: short stacking energy: -56.577 Base-Backbone interact. energy: -1.533 local terms energy: -65.821216 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -6.667 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -202.029517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.029517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.183048 (E_RNA) where: Base-Base interactions energy: -142.880 where: short stacking energy: -60.286 Base-Backbone interact. energy: -1.757 local terms energy: -64.545748 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 7.154 (S_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: -190.134859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.134859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.026020 (E_RNA) where: Base-Base interactions energy: -137.190 where: short stacking energy: -64.665 Base-Backbone interact. energy: -1.309 local terms energy: -54.527003 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -5.156 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 2.891 (S_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: 10 Temperature: 1.200000 Total energy: -193.049605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.049605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.672046 (E_RNA) where: Base-Base interactions energy: -128.813 where: short stacking energy: -62.289 Base-Backbone interact. energy: -0.181 local terms energy: -74.678327 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 10.622 (S_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: 10 Temperature: 1.250000 Total energy: -189.295200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.295200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.969506 (E_RNA) where: Base-Base interactions energy: -127.956 where: short stacking energy: -48.782 Base-Backbone interact. energy: -0.827 local terms energy: -66.186207 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 5.674 (S_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: 10 Temperature: 1.300000 Total energy: -224.350652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.350652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.595228 (E_RNA) where: Base-Base interactions energy: -160.312 where: short stacking energy: -60.444 Base-Backbone interact. energy: -0.141 local terms energy: -64.142260 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -10.584 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -177.571121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.571121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.663537 (E_RNA) where: Base-Base interactions energy: -117.003 where: short stacking energy: -48.227 Base-Backbone interact. energy: -0.765 local terms energy: -62.895353 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -251.230438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.230438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.413443 (E_RNA) where: Base-Base interactions energy: -172.537 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.412 local terms energy: -80.464842 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -15.184 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: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -252.508219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.508219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.678571 (E_RNA) where: Base-Base interactions energy: -182.360 where: short stacking energy: -73.464 Base-Backbone interact. energy: 0.922 local terms energy: -71.240600 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -9.119 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: 11 Temperature: 1.000000 Total energy: -235.879010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.879010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.250295 (E_RNA) where: Base-Base interactions energy: -158.188 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.196 local terms energy: -81.866121 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 4.371 (S_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: 11 Temperature: 1.050000 Total energy: -212.863046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.863046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.301285 (E_RNA) where: Base-Base interactions energy: -140.158 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.317 local terms energy: -75.825980 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 3.438 (S_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: 11 Temperature: 1.100000 Total energy: -201.675066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.675066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.058759 (E_RNA) where: Base-Base interactions energy: -135.623 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.481 local terms energy: -68.954559 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 3.384 (S_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: 11 Temperature: 1.150000 Total energy: -211.046254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.046254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.105303 (E_RNA) where: Base-Base interactions energy: -142.728 where: short stacking energy: -71.342 Base-Backbone interact. energy: -0.843 local terms energy: -76.533762 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 9.059 (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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -189.338652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.338652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.883866 (E_RNA) where: Base-Base interactions energy: -120.615 where: short stacking energy: -64.676 Base-Backbone interact. energy: -0.070 local terms energy: -77.198504 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 8.545 (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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -244.113507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.113507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.472786 (E_RNA) where: Base-Base interactions energy: -168.067 where: short stacking energy: -65.299 Base-Backbone interact. energy: -0.205 local terms energy: -76.200469 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -14.446 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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -193.784769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.784769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.921034 (E_RNA) where: Base-Base interactions energy: -142.975 where: short stacking energy: -61.058 Base-Backbone interact. energy: -2.130 local terms energy: -56.816739 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 8.136 (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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -184.693379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.693379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.987511 (E_RNA) where: Base-Base interactions energy: -130.123 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.256 local terms energy: -57.608952 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 3.294 (S_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: -260.713974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.713974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.721782 (E_RNA) where: Base-Base interactions energy: -191.669 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.378 local terms energy: -68.674891 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -8.915 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -253.983605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.983605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.271398 (E_RNA) where: Base-Base interactions energy: -178.821 where: short stacking energy: -81.254 Base-Backbone interact. energy: -0.319 local terms energy: -76.130857 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -18.994 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: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -216.519538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.519538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.967780 (E_RNA) where: Base-Base interactions energy: -153.251 where: short stacking energy: -56.678 Base-Backbone interact. energy: -0.386 local terms energy: -74.331275 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 11.448 (S_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: 12 Temperature: 1.050000 Total energy: -212.999529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.999529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.604354 (E_RNA) where: Base-Base interactions energy: -148.458 where: short stacking energy: -48.963 Base-Backbone interact. energy: -0.119 local terms energy: -68.027902 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 3.605 (S_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: 12 Temperature: 1.100000 Total energy: -216.538729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.538729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.207951 (E_RNA) where: Base-Base interactions energy: -139.861 where: short stacking energy: -51.841 Base-Backbone interact. energy: -0.482 local terms energy: -76.864762 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -15.495 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: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -203.838912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.838912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.990523 (E_RNA) where: Base-Base interactions energy: -138.050 where: short stacking energy: -64.963 Base-Backbone interact. energy: 1.950 local terms energy: -70.890614 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 3.152 (S_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: 12 Temperature: 1.200000 Total energy: -253.077771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.077771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.155158 (E_RNA) where: Base-Base interactions energy: -181.944 where: short stacking energy: -69.381 Base-Backbone interact. energy: -0.294 local terms energy: -70.916896 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -12.820 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: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -187.289806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.289806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.480730 (E_RNA) where: Base-Base interactions energy: -129.477 where: short stacking energy: -67.543 Base-Backbone interact. energy: 0.339 local terms energy: -61.343010 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 3.191 (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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -189.683904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.683904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.590595 (E_RNA) where: Base-Base interactions energy: -123.327 where: short stacking energy: -48.375 Base-Backbone interact. energy: -1.403 local terms energy: -68.860313 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 3.907 (S_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: 12 Temperature: 1.350000 Total energy: -200.352328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.352328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.168888 (E_RNA) where: Base-Base interactions energy: -138.735 where: short stacking energy: -61.357 Base-Backbone interact. energy: -0.415 local terms energy: -66.018244 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 4.817 (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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -260.682552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.682552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.690578 (E_RNA) where: Base-Base interactions energy: -174.093 where: short stacking energy: -67.985 Base-Backbone interact. energy: -0.075 local terms energy: -86.522380 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -12.194 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -270.644917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.644917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.277391 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -76.159 Base-Backbone interact. energy: 1.465 local terms energy: -76.652405 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -16.060 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: 13 Temperature: 1.000000 Total energy: -220.330434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.330434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.105136 (E_RNA) where: Base-Base interactions energy: -160.506 where: short stacking energy: -60.920 Base-Backbone interact. energy: -0.680 local terms energy: -63.918927 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 4.775 (S_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: 13 Temperature: 1.050000 Total energy: -225.616736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.616736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.078910 (E_RNA) where: Base-Base interactions energy: -152.660 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.152 local terms energy: -80.266736 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 7.462 (S_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: 13 Temperature: 1.100000 Total energy: -232.942053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.942053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.690068 (E_RNA) where: Base-Base interactions energy: -164.060 where: short stacking energy: -67.112 Base-Backbone interact. energy: -0.793 local terms energy: -70.837188 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 2.748 (S_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: 13 Temperature: 1.150000 Total energy: -209.245118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.245118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.389335 (E_RNA) where: Base-Base interactions energy: -142.505 where: short stacking energy: -65.036 Base-Backbone interact. energy: -0.352 local terms energy: -69.532151 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 3.144 (S_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: 13 Temperature: 1.200000 Total energy: -236.612258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.612258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.818715 (E_RNA) where: Base-Base interactions energy: -165.917 where: short stacking energy: -60.436 Base-Backbone interact. energy: -0.546 local terms energy: -70.355657 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -10.872 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: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -192.265984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.265984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.224498 (E_RNA) where: Base-Base interactions energy: -141.356 where: short stacking energy: -51.996 Base-Backbone interact. energy: -1.660 local terms energy: -56.208455 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 6.959 (S_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: 13 Temperature: 1.300000 Total energy: -184.505438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.505438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.896435 (E_RNA) where: Base-Base interactions energy: -126.491 where: short stacking energy: -53.271 Base-Backbone interact. energy: -0.243 local terms energy: -59.162493 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -3.064 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: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -176.119479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.119479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.146915 (E_RNA) where: Base-Base interactions energy: -128.635 where: short stacking energy: -61.617 Base-Backbone interact. energy: -0.403 local terms energy: -56.109077 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -10.491 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 9.027 (S_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: 14 Temperature: 0.900000 Total energy: -269.613207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.613207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.661170 (E_RNA) where: Base-Base interactions energy: -189.401 where: short stacking energy: -76.313 Base-Backbone interact. energy: 0.309 local terms energy: -80.569240 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -13.548 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -245.397569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.397569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.745989 (E_RNA) where: Base-Base interactions energy: -166.530 where: short stacking energy: -60.162 Base-Backbone interact. energy: -0.116 local terms energy: -79.099860 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -9.679 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: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -214.432998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.432998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.432229 (E_RNA) where: Base-Base interactions energy: -151.691 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.417 local terms energy: -65.323485 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 2.999 (S_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: 14 Temperature: 1.050000 Total energy: -225.100735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.100735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.504779 (E_RNA) where: Base-Base interactions energy: -162.848 where: short stacking energy: -63.835 Base-Backbone interact. energy: 1.566 local terms energy: -68.223662 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 4.404 (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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -208.573188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.573188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.505620 (E_RNA) where: Base-Base interactions energy: -150.209 where: short stacking energy: -72.575 Base-Backbone interact. energy: 0.896 local terms energy: -68.192642 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 8.932 (S_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: 14 Temperature: 1.150000 Total energy: -220.451731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.451731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.043532 (E_RNA) where: Base-Base interactions energy: -154.131 where: short stacking energy: -63.433 Base-Backbone interact. energy: -0.461 local terms energy: -69.451640 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 3.592 (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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -240.141611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.141611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.228223 (E_RNA) where: Base-Base interactions energy: -174.516 where: short stacking energy: -69.181 Base-Backbone interact. energy: -0.731 local terms energy: -64.980600 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -11.188 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -203.827155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.827155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.539471 (E_RNA) where: Base-Base interactions energy: -140.180 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.552 local terms energy: -72.807041 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 9.712 (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: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -199.945821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.945821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.722861 (E_RNA) where: Base-Base interactions energy: -132.831 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.460 local terms energy: -68.431723 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 1.777 (S_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: 14 Temperature: 1.350000 Total energy: -177.377873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.377873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.406022 (E_RNA) where: Base-Base interactions energy: -117.565 where: short stacking energy: -57.342 Base-Backbone interact. energy: -1.030 local terms energy: -62.810626 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 4.028 (S_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: 15 Temperature: 0.900000 Total energy: -261.530965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.530965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.593751 (E_RNA) where: Base-Base interactions energy: -184.770 where: short stacking energy: -75.305 Base-Backbone interact. energy: 2.867 local terms energy: -79.690750 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -11.469 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: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -251.444802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.444802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.405186 (E_RNA) where: Base-Base interactions energy: -178.017 where: short stacking energy: -74.614 Base-Backbone interact. energy: -0.729 local terms energy: -73.658688 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -7.242 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: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -258.030706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.030706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.247220 (E_RNA) where: Base-Base interactions energy: -179.309 where: short stacking energy: -78.216 Base-Backbone interact. energy: -0.558 local terms energy: -79.381013 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 1.217 (S_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: -213.528186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.528186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.670200 (E_RNA) where: Base-Base interactions energy: -149.335 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.551 local terms energy: -66.784146 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 3.142 (S_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: 15 Temperature: 1.100000 Total energy: -211.038649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.038649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.688777 (E_RNA) where: Base-Base interactions energy: -148.496 where: short stacking energy: -57.815 Base-Backbone interact. energy: -0.224 local terms energy: -67.968771 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 5.650 (S_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: 15 Temperature: 1.150000 Total energy: -264.175250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.175250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.182489 (E_RNA) where: Base-Base interactions energy: -187.725 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.001 local terms energy: -76.455952 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -16.610 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: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -201.075150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.075150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.266411 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -57.522 Base-Backbone interact. energy: -0.341 local terms energy: -65.455681 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 5.191 (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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -219.036278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.036278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.534597 (E_RNA) where: Base-Base interactions energy: -151.630 where: short stacking energy: -63.458 Base-Backbone interact. energy: 0.246 local terms energy: -68.150775 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -7.871 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: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -189.188809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.874971 (E_RNA) where: Base-Base interactions energy: -137.960 where: short stacking energy: -46.852 Base-Backbone interact. energy: -0.961 local terms energy: -56.953588 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 6.686 (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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -184.375179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.375179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.981802 (E_RNA) where: Base-Base interactions energy: -124.493 where: short stacking energy: -50.791 Base-Backbone interact. energy: 0.719 local terms energy: -63.207640 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 2.607 (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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -257.978551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.978551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.484094 (E_RNA) where: Base-Base interactions energy: -181.513 where: short stacking energy: -73.087 Base-Backbone interact. energy: -0.621 local terms energy: -76.349670 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -11.593 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -254.269715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.269715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.383106 (E_RNA) where: Base-Base interactions energy: -178.097 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.531 local terms energy: -76.755275 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 1.113 (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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -237.987919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.987919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.426213 (E_RNA) where: Base-Base interactions energy: -165.741 where: short stacking energy: -58.935 Base-Backbone interact. energy: 1.131 local terms energy: -73.816551 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -15.487 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -206.145952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.145952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.365757 (E_RNA) where: Base-Base interactions energy: -136.196 where: short stacking energy: -45.133 Base-Backbone interact. energy: -1.143 local terms energy: -72.026985 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 3.220 (S_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: 16 Temperature: 1.100000 Total energy: -269.551434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.551434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.595613 (E_RNA) where: Base-Base interactions energy: -189.855 where: short stacking energy: -76.901 Base-Backbone interact. energy: -0.079 local terms energy: -79.662228 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.044 (S_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: 16 Temperature: 1.150000 Total energy: -225.321083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.321083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.938314 (E_RNA) where: Base-Base interactions energy: -158.931 where: short stacking energy: -64.624 Base-Backbone interact. energy: -0.372 local terms energy: -71.635111 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: 5.617 (S_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: -217.486148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.486148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.397634 (E_RNA) where: Base-Base interactions energy: -150.670 where: short stacking energy: -65.744 Base-Backbone interact. energy: -1.209 local terms energy: -67.518601 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -12.532 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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -200.047528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.047528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.845985 (E_RNA) where: Base-Base interactions energy: -137.188 where: short stacking energy: -56.987 Base-Backbone interact. energy: -0.641 local terms energy: -73.017107 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 10.798 (S_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: 16 Temperature: 1.300000 Total energy: -196.348194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.348194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.035237 (E_RNA) where: Base-Base interactions energy: -137.135 where: short stacking energy: -64.337 Base-Backbone interact. energy: -0.371 local terms energy: -63.529339 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 4.687 (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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -209.596652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.596652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.207693 (E_RNA) where: Base-Base interactions energy: -155.389 where: short stacking energy: -57.401 Base-Backbone interact. energy: 2.114 local terms energy: -57.932954 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 1.611 (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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -266.333780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.333780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.348705 (E_RNA) where: Base-Base interactions energy: -192.070 where: short stacking energy: -81.766 Base-Backbone interact. energy: 0.483 local terms energy: -74.761282 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -10.926 Dist. restrs. and SS energy: 0.015 (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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -245.195608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.195608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.962357 (E_RNA) where: Base-Base interactions energy: -173.431 where: short stacking energy: -63.160 Base-Backbone interact. energy: -0.013 local terms energy: -72.519008 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -8.371 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -235.479519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.479519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.165857 (E_RNA) where: Base-Base interactions energy: -163.911 where: short stacking energy: -71.005 Base-Backbone interact. energy: 0.551 local terms energy: -73.806350 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 1.686 (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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -281.730445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.730445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.736229 (E_RNA) where: Base-Base interactions energy: -198.076 where: short stacking energy: -83.430 Base-Backbone interact. energy: -0.103 local terms energy: -83.557076 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.006 (S_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: 17 Temperature: 1.100000 Total energy: -210.889774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.889774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.256673 (E_RNA) where: Base-Base interactions energy: -140.772 where: short stacking energy: -50.367 Base-Backbone interact. energy: -0.155 local terms energy: -72.330118 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 2.367 (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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -223.226018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.226018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.961055 (E_RNA) where: Base-Base interactions energy: -151.606 where: short stacking energy: -63.498 Base-Backbone interact. energy: -1.246 local terms energy: -76.108824 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 5.735 (S_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: -213.918675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.918675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.048206 (E_RNA) where: Base-Base interactions energy: -144.966 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.229 local terms energy: -69.853776 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -6.048 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: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -186.130840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.130840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.689811 (E_RNA) where: Base-Base interactions energy: -130.943 where: short stacking energy: -53.990 Base-Backbone interact. energy: -0.104 local terms energy: -57.642733 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 2.559 (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: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -192.705563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.705563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.993553 (E_RNA) where: Base-Base interactions energy: -130.406 where: short stacking energy: -43.414 Base-Backbone interact. energy: -0.688 local terms energy: -66.900017 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 5.288 (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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -198.365375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.365375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.407703 (E_RNA) where: Base-Base interactions energy: -152.522 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.597 local terms energy: -50.288768 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -10.848 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 5.042 (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: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -266.506338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.625208 (E_RNA) where: Base-Base interactions energy: -191.788 where: short stacking energy: -77.154 Base-Backbone interact. energy: 0.957 local terms energy: -75.793864 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -12.560 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -241.772456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.772456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.530347 (E_RNA) where: Base-Base interactions energy: -164.721 where: short stacking energy: -66.985 Base-Backbone interact. energy: -0.431 local terms energy: -77.378205 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.758 (S_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: 18 Temperature: 1.000000 Total energy: -274.935528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.935528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.947529 (E_RNA) where: Base-Base interactions energy: -199.117 where: short stacking energy: -78.549 Base-Backbone interact. energy: -0.305 local terms energy: -75.525491 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -15.648 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -239.199125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.199125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.972916 (E_RNA) where: Base-Base interactions energy: -168.588 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.194 local terms energy: -72.190987 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -11.238 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -213.352319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.352319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.053464 (E_RNA) where: Base-Base interactions energy: -144.593 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.134 local terms energy: -75.327258 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 6.701 (S_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: 18 Temperature: 1.150000 Total energy: -208.458266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.458266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.956344 (E_RNA) where: Base-Base interactions energy: -141.866 where: short stacking energy: -71.175 Base-Backbone interact. energy: -0.714 local terms energy: -71.377148 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 5.498 (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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -224.958927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.958927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.217360 (E_RNA) where: Base-Base interactions energy: -156.450 where: short stacking energy: -64.150 Base-Backbone interact. energy: 1.239 local terms energy: -70.006549 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -9.324 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -197.767569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.767569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.104864 (E_RNA) where: Base-Base interactions energy: -138.635 where: short stacking energy: -48.851 Base-Backbone interact. energy: -0.952 local terms energy: -64.517743 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 6.337 (S_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: 18 Temperature: 1.300000 Total energy: -199.144792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.144792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.717252 (E_RNA) where: Base-Base interactions energy: -142.686 where: short stacking energy: -55.249 Base-Backbone interact. energy: -0.748 local terms energy: -63.283298 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 7.572 (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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -177.080649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.080649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.507576 (E_RNA) where: Base-Base interactions energy: -127.347 where: short stacking energy: -41.211 Base-Backbone interact. energy: -0.892 local terms energy: -58.268977 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 9.427 (S_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: 19 Temperature: 0.900000 Total energy: -262.312154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.312154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.368202 (E_RNA) where: Base-Base interactions energy: -189.285 where: short stacking energy: -71.392 Base-Backbone interact. energy: 1.673 local terms energy: -74.756193 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -9.765 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -294.035102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.035102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.139033 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -82.681 Base-Backbone interact. energy: 0.528 local terms energy: -92.086897 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -20.073 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: 19 Temperature: 1.000000 Total energy: -242.755518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.755518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.472952 (E_RNA) where: Base-Base interactions energy: -175.303 where: short stacking energy: -68.579 Base-Backbone interact. energy: -0.370 local terms energy: -67.800140 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -6.360 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -212.666840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.666840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.322631 (E_RNA) where: Base-Base interactions energy: -138.805 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.058 local terms energy: -76.459723 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -12.226 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -219.243604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.243604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.434891 (E_RNA) where: Base-Base interactions energy: -155.991 where: short stacking energy: -65.981 Base-Backbone interact. energy: 3.394 local terms energy: -66.837958 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -5.801 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -221.304899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.304899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.117085 (E_RNA) where: Base-Base interactions energy: -151.863 where: short stacking energy: -55.548 Base-Backbone interact. energy: 0.960 local terms energy: -71.214316 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -10.129 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -207.698669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.698669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.792239 (E_RNA) where: Base-Base interactions energy: -140.525 where: short stacking energy: -64.124 Base-Backbone interact. energy: 2.811 local terms energy: -78.078454 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 8.094 (S_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: 19 Temperature: 1.250000 Total energy: -215.273818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.273818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.132130 (E_RNA) where: Base-Base interactions energy: -161.076 where: short stacking energy: -55.190 Base-Backbone interact. energy: -0.234 local terms energy: -55.821976 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 1.858 (S_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: 19 Temperature: 1.300000 Total energy: -182.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.138282 (E_RNA) where: Base-Base interactions energy: -134.421 where: short stacking energy: -58.260 Base-Backbone interact. energy: -0.819 local terms energy: -62.898394 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 15.911 (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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -158.709912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.709912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.109722 (E_RNA) where: Base-Base interactions energy: -107.564 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.692 local terms energy: -52.853860 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: 0.040 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -288.159281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.159281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.159281 (E_RNA) where: Base-Base interactions energy: -197.722 where: short stacking energy: -81.481 Base-Backbone interact. energy: -0.332 local terms energy: -90.104456 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -18.652 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: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -250.353457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.353457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.436184 (E_RNA) where: Base-Base interactions energy: -177.274 where: short stacking energy: -66.928 Base-Backbone interact. energy: 0.276 local terms energy: -73.437860 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -11.880 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: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -246.345045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.345045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.379513 (E_RNA) where: Base-Base interactions energy: -172.432 where: short stacking energy: -61.331 Base-Backbone interact. energy: 0.700 local terms energy: -74.647334 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -11.314 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -213.952524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.952524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.434592 (E_RNA) where: Base-Base interactions energy: -155.151 where: short stacking energy: -69.337 Base-Backbone interact. energy: -0.298 local terms energy: -65.985166 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 7.482 (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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -244.095331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.095331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.328976 (E_RNA) where: Base-Base interactions energy: -176.377 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.246 local terms energy: -67.705971 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -7.732 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: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -217.136308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.136308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.240700 (E_RNA) where: Base-Base interactions energy: -153.366 where: short stacking energy: -61.732 Base-Backbone interact. energy: 0.289 local terms energy: -66.163305 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -10.478 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -217.735640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.735640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.852842 (E_RNA) where: Base-Base interactions energy: -160.855 where: short stacking energy: -62.715 Base-Backbone interact. energy: -0.715 local terms energy: -60.282304 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 4.117 (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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -203.628633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.628633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.230272 (E_RNA) where: Base-Base interactions energy: -147.525 where: short stacking energy: -57.952 Base-Backbone interact. energy: -1.049 local terms energy: -57.656486 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 2.602 (S_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: -194.974240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.974240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.846601 (E_RNA) where: Base-Base interactions energy: -142.682 where: short stacking energy: -59.357 Base-Backbone interact. energy: -0.478 local terms energy: -64.686768 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 12.872 (S_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: 20 Temperature: 1.350000 Total energy: -177.254782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.254782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.970174 (E_RNA) where: Base-Base interactions energy: -122.911 where: short stacking energy: -52.259 Base-Backbone interact. energy: -0.732 local terms energy: -55.326438 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -3.434 tors. eta vs tors. theta energy: -8.594 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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -287.832732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.832732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.880308 (E_RNA) where: Base-Base interactions energy: -195.601 where: short stacking energy: -77.161 Base-Backbone interact. energy: -1.030 local terms energy: -91.249109 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -21.905 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -251.354785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.354785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.496465 (E_RNA) where: Base-Base interactions energy: -183.143 where: short stacking energy: -65.106 Base-Backbone interact. energy: 1.722 local terms energy: -70.075490 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -8.676 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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -238.709633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.709633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.186770 (E_RNA) where: Base-Base interactions energy: -167.075 where: short stacking energy: -57.598 Base-Backbone interact. energy: -0.340 local terms energy: -71.772415 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -6.067 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: 21 Temperature: 1.050000 Total energy: -261.605800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.605800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.743956 (E_RNA) where: Base-Base interactions energy: -189.648 where: short stacking energy: -70.688 Base-Backbone interact. energy: 0.673 local terms energy: -72.769318 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -14.339 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: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -208.744090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.744090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.985593 (E_RNA) where: Base-Base interactions energy: -142.489 where: short stacking energy: -57.817 Base-Backbone interact. energy: -1.725 local terms energy: -69.771605 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 5.242 (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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -225.702717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.702717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.549040 (E_RNA) where: Base-Base interactions energy: -161.270 where: short stacking energy: -63.766 Base-Backbone interact. energy: -0.513 local terms energy: -64.765895 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -6.597 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -227.809866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.809866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.946260 (E_RNA) where: Base-Base interactions energy: -159.095 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.102 local terms energy: -68.748688 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -7.322 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: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -191.745213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.745213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.019484 (E_RNA) where: Base-Base interactions energy: -144.771 where: short stacking energy: -53.548 Base-Backbone interact. energy: -0.214 local terms energy: -56.034837 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 9.274 (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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -189.806087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.806087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.456659 (E_RNA) where: Base-Base interactions energy: -131.930 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.634 local terms energy: -59.891961 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 2.651 (S_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: 21 Temperature: 1.350000 Total energy: -185.662750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.662750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.958452 (E_RNA) where: Base-Base interactions energy: -132.042 where: short stacking energy: -59.786 Base-Backbone interact. energy: -0.901 local terms energy: -64.015603 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 11.296 (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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -284.086236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.086236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.305149 (E_RNA) where: Base-Base interactions energy: -202.820 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.476 local terms energy: -81.009319 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -14.067 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -256.110942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.110942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.139790 (E_RNA) where: Base-Base interactions energy: -178.574 where: short stacking energy: -64.266 Base-Backbone interact. energy: 0.692 local terms energy: -78.257506 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -9.482 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -260.844148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.844148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.235807 (E_RNA) where: Base-Base interactions energy: -183.490 where: short stacking energy: -70.107 Base-Backbone interact. energy: 2.582 local terms energy: -80.328112 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -13.776 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: 22 Temperature: 1.050000 Total energy: -244.793592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.914492 (E_RNA) where: Base-Base interactions energy: -176.142 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.895 local terms energy: -67.876917 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -7.883 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: 22 Temperature: 1.100000 Total energy: -251.716876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.716876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.983376 (E_RNA) where: Base-Base interactions energy: -180.895 where: short stacking energy: -69.039 Base-Backbone interact. energy: -0.706 local terms energy: -71.382444 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 1.266 (S_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: 22 Temperature: 1.150000 Total energy: -203.715541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.715541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.917264 (E_RNA) where: Base-Base interactions energy: -143.105 where: short stacking energy: -61.912 Base-Backbone interact. energy: -1.470 local terms energy: -64.341799 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -1.802 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 5.202 (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: 22 Temperature: 1.200000 Total energy: -242.114317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.114317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.372032 (E_RNA) where: Base-Base interactions energy: -169.837 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.840 local terms energy: -71.695578 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -11.617 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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -187.515527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.515527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.926547 (E_RNA) where: Base-Base interactions energy: -132.352 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.534 local terms energy: -64.040623 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 9.411 (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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -190.478406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.478406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.502894 (E_RNA) where: Base-Base interactions energy: -126.574 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.162 local terms energy: -67.767095 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 4.024 (S_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: 22 Temperature: 1.350000 Total energy: -180.192085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.192085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.701604 (E_RNA) where: Base-Base interactions energy: -124.144 where: short stacking energy: -55.710 Base-Backbone interact. energy: -0.858 local terms energy: -62.699511 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 7.510 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -288.591293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.591293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.628077 (E_RNA) where: Base-Base interactions energy: -201.125 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.620 local terms energy: -86.883058 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.037 (S_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: 23 Temperature: 0.950000 Total energy: -255.702173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.702173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.753228 (E_RNA) where: Base-Base interactions energy: -182.343 where: short stacking energy: -72.195 Base-Backbone interact. energy: 0.053 local terms energy: -73.463168 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -11.077 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -262.792276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.792276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.052415 (E_RNA) where: Base-Base interactions energy: -183.259 where: short stacking energy: -72.926 Base-Backbone interact. energy: 1.753 local terms energy: -81.546885 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -16.104 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -235.007615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.007615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.011241 (E_RNA) where: Base-Base interactions energy: -175.967 where: short stacking energy: -73.279 Base-Backbone interact. energy: 1.131 local terms energy: -61.174377 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -9.423 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: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -235.712854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.712854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.057621 (E_RNA) where: Base-Base interactions energy: -167.599 where: short stacking energy: -61.889 Base-Backbone interact. energy: -1.272 local terms energy: -73.186853 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 6.345 (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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -258.842093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.842093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.859193 (E_RNA) where: Base-Base interactions energy: -182.737 where: short stacking energy: -71.813 Base-Backbone interact. energy: -0.494 local terms energy: -75.628760 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -14.248 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: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -200.652874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.652874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.945060 (E_RNA) where: Base-Base interactions energy: -150.517 where: short stacking energy: -52.946 Base-Backbone interact. energy: 1.081 local terms energy: -59.509209 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 8.292 (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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -204.317129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.317129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.334299 (E_RNA) where: Base-Base interactions energy: -142.110 where: short stacking energy: -61.369 Base-Backbone interact. energy: -0.590 local terms energy: -69.634406 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 8.017 (S_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: 23 Temperature: 1.300000 Total energy: -200.921482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.921482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.926046 (E_RNA) where: Base-Base interactions energy: -143.262 where: short stacking energy: -50.869 Base-Backbone interact. energy: -0.195 local terms energy: -67.468639 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 10.005 (S_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: 23 Temperature: 1.350000 Total energy: -170.428131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.428131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.259400 (E_RNA) where: Base-Base interactions energy: -115.400 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.137 local terms energy: -61.722156 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -288.446654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.446654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.481010 (E_RNA) where: Base-Base interactions energy: -203.624 where: short stacking energy: -81.739 Base-Backbone interact. energy: -0.032 local terms energy: -84.824904 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -18.947 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -250.341054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.341054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.726003 (E_RNA) where: Base-Base interactions energy: -178.364 where: short stacking energy: -65.850 Base-Backbone interact. energy: 1.987 local terms energy: -74.349330 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -9.722 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: 24 Temperature: 1.000000 Total energy: -235.176567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.176567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.433789 (E_RNA) where: Base-Base interactions energy: -166.867 where: short stacking energy: -57.162 Base-Backbone interact. energy: 1.419 local terms energy: -69.986416 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -6.733 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -258.862825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.862825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.001198 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -76.718 Base-Backbone interact. energy: 0.475 local terms energy: -69.902625 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -15.287 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: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -262.588402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.588402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.643155 (E_RNA) where: Base-Base interactions energy: -188.969 where: short stacking energy: -73.752 Base-Backbone interact. energy: -1.253 local terms energy: -72.420781 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -14.609 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: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -247.627220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.627220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.085581 (E_RNA) where: Base-Base interactions energy: -172.983 where: short stacking energy: -58.845 Base-Backbone interact. energy: -1.709 local terms energy: -74.393399 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -8.712 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -220.509142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.509142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.538742 (E_RNA) where: Base-Base interactions energy: -147.030 where: short stacking energy: -59.273 Base-Backbone interact. energy: -0.528 local terms energy: -78.980750 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 6.030 (S_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: 24 Temperature: 1.250000 Total energy: -193.905981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.905981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.285018 (E_RNA) where: Base-Base interactions energy: -140.620 where: short stacking energy: -62.020 Base-Backbone interact. energy: 0.547 local terms energy: -62.211137 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 8.379 (S_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: -214.588271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.291979 (E_RNA) where: Base-Base interactions energy: -154.784 where: short stacking energy: -59.994 Base-Backbone interact. energy: -1.395 local terms energy: -61.112760 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 2.704 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -174.609181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.609181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.954221 (E_RNA) where: Base-Base interactions energy: -126.304 where: short stacking energy: -54.091 Base-Backbone interact. energy: -0.259 local terms energy: -55.391436 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -290.641818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.641818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.712871 (E_RNA) where: Base-Base interactions energy: -211.541 where: short stacking energy: -86.288 Base-Backbone interact. energy: 0.210 local terms energy: -79.381341 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -13.799 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -250.642703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.642703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.722854 (E_RNA) where: Base-Base interactions energy: -184.335 where: short stacking energy: -68.152 Base-Backbone interact. energy: 0.405 local terms energy: -66.792913 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -8.848 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -233.873747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.873747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.663827 (E_RNA) where: Base-Base interactions energy: -164.248 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.331 local terms energy: -70.084764 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -9.177 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -278.394454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.394454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.457891 (E_RNA) where: Base-Base interactions energy: -196.809 where: short stacking energy: -82.590 Base-Backbone interact. energy: -0.610 local terms energy: -81.038381 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -18.015 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -247.717410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.717410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.863415 (E_RNA) where: Base-Base interactions energy: -174.927 where: short stacking energy: -66.673 Base-Backbone interact. energy: -0.861 local terms energy: -72.075420 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -10.509 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: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -231.989506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.989506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.086805 (E_RNA) where: Base-Base interactions energy: -167.723 where: short stacking energy: -64.483 Base-Backbone interact. energy: -0.594 local terms energy: -67.770491 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -8.602 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 4.097 (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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -245.804082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.804082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.500877 (E_RNA) where: Base-Base interactions energy: -177.090 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.846 local terms energy: -68.565047 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -9.762 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -223.804864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.804864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.894474 (E_RNA) where: Base-Base interactions energy: -156.915 where: short stacking energy: -56.641 Base-Backbone interact. energy: -1.331 local terms energy: -68.648310 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 3.090 (S_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: 25 Temperature: 1.300000 Total energy: -194.622743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.622743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.028390 (E_RNA) where: Base-Base interactions energy: -140.174 where: short stacking energy: -62.571 Base-Backbone interact. energy: 0.899 local terms energy: -65.752965 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 10.406 (S_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: 25 Temperature: 1.350000 Total energy: -174.209818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.209818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.328575 (E_RNA) where: Base-Base interactions energy: -124.676 where: short stacking energy: -51.363 Base-Backbone interact. energy: -0.371 local terms energy: -58.281840 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -288.675508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.675508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.693462 (E_RNA) where: Base-Base interactions energy: -209.361 where: short stacking energy: -78.198 Base-Backbone interact. energy: -0.612 local terms energy: -78.720398 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -14.624 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -251.894147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.894147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.117607 (E_RNA) where: Base-Base interactions energy: -185.337 where: short stacking energy: -72.357 Base-Backbone interact. energy: 1.771 local terms energy: -68.551773 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -9.139 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -284.681317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.681317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.777299 (E_RNA) where: Base-Base interactions energy: -201.632 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.057 local terms energy: -83.088784 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -22.867 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -241.398527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.398527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.710074 (E_RNA) where: Base-Base interactions energy: -169.856 where: short stacking energy: -56.871 Base-Backbone interact. energy: -0.923 local terms energy: -70.930609 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -6.746 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: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -254.014813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.014813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.025066 (E_RNA) where: Base-Base interactions energy: -184.708 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.480 local terms energy: -68.836751 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.010 (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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -245.017927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.017927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.059503 (E_RNA) where: Base-Base interactions energy: -175.114 where: short stacking energy: -66.256 Base-Backbone interact. energy: -0.966 local terms energy: -73.979578 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 5.042 (S_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: 26 Temperature: 1.200000 Total energy: -244.149564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.149564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.194147 (E_RNA) where: Base-Base interactions energy: -175.820 where: short stacking energy: -66.656 Base-Backbone interact. energy: -0.769 local terms energy: -67.605062 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -8.701 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -216.104252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.104252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.352367 (E_RNA) where: Base-Base interactions energy: -161.912 where: short stacking energy: -63.262 Base-Backbone interact. energy: -0.803 local terms energy: -58.637277 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 5.248 (S_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: 26 Temperature: 1.300000 Total energy: -169.632787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.632787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.126709 (E_RNA) where: Base-Base interactions energy: -120.522 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.392 local terms energy: -59.212135 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 10.494 (S_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: 26 Temperature: 1.350000 Total energy: -199.491303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.491303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.235493 (E_RNA) where: Base-Base interactions energy: -139.398 where: short stacking energy: -64.382 Base-Backbone interact. energy: -0.356 local terms energy: -66.480606 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 6.744 (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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -291.555328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.555328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.569357 (E_RNA) where: Base-Base interactions energy: -199.245 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.895 local terms energy: -91.429809 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.014 (S_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: 27 Temperature: 0.950000 Total energy: -289.254812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.254812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.307413 (E_RNA) where: Base-Base interactions energy: -207.826 where: short stacking energy: -84.926 Base-Backbone interact. energy: -1.135 local terms energy: -80.346305 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -18.308 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -239.322998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.322998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.369833 (E_RNA) where: Base-Base interactions energy: -179.298 where: short stacking energy: -61.627 Base-Backbone interact. energy: 0.489 local terms energy: -60.561000 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -3.336 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -272.707639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.707639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.742738 (E_RNA) where: Base-Base interactions energy: -195.834 where: short stacking energy: -70.394 Base-Backbone interact. energy: -0.513 local terms energy: -76.395023 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -15.345 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -230.959931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.959931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.124906 (E_RNA) where: Base-Base interactions energy: -172.372 where: short stacking energy: -57.832 Base-Backbone interact. energy: -0.815 local terms energy: -57.937730 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -9.167 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: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -248.609605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.609605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.616001 (E_RNA) where: Base-Base interactions energy: -178.607 where: short stacking energy: -65.779 Base-Backbone interact. energy: 1.083 local terms energy: -71.091794 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.006 (S_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: -215.027556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.027556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.201071 (E_RNA) where: Base-Base interactions energy: -163.510 where: short stacking energy: -67.478 Base-Backbone interact. energy: -0.015 local terms energy: -59.675520 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 8.174 (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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -213.792064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.792064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.721124 (E_RNA) where: Base-Base interactions energy: -153.008 where: short stacking energy: -55.965 Base-Backbone interact. energy: -0.375 local terms energy: -64.338093 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 3.929 (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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -195.370527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.370527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.946442 (E_RNA) where: Base-Base interactions energy: -140.239 where: short stacking energy: -59.257 Base-Backbone interact. energy: 1.423 local terms energy: -60.130302 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 3.576 (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: 27 Temperature: 1.350000 Total energy: -179.644545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.644545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.489462 (E_RNA) where: Base-Base interactions energy: -127.760 where: short stacking energy: -56.838 Base-Backbone interact. energy: -0.376 local terms energy: -61.353611 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 9.845 (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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -298.269972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.269972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.294105 (E_RNA) where: Base-Base interactions energy: -208.888 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.551 local terms energy: -88.855517 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -22.405 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -278.608647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.608647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.765095 (E_RNA) where: Base-Base interactions energy: -196.266 where: short stacking energy: -74.591 Base-Backbone interact. energy: -1.732 local terms energy: -80.767114 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -13.827 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: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -281.381253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.381253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.489826 (E_RNA) where: Base-Base interactions energy: -200.254 where: short stacking energy: -80.943 Base-Backbone interact. energy: -0.229 local terms energy: -81.005990 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -15.855 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -248.286674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.286674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.543266 (E_RNA) where: Base-Base interactions energy: -174.228 where: short stacking energy: -69.463 Base-Backbone interact. energy: 4.872 local terms energy: -79.187234 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -12.382 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -258.995535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.995535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.995535 (E_RNA) where: Base-Base interactions energy: -186.830 where: short stacking energy: -74.155 Base-Backbone interact. energy: -0.615 local terms energy: -71.550463 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -11.093 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: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -215.020325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.020325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.377927 (E_RNA) where: Base-Base interactions energy: -157.370 where: short stacking energy: -55.536 Base-Backbone interact. energy: 1.120 local terms energy: -59.128168 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -4.774 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: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -232.921967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.921967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.025957 (E_RNA) where: Base-Base interactions energy: -162.915 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.096 local terms energy: -70.014122 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -7.804 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: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -231.284433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.612434 (E_RNA) where: Base-Base interactions energy: -166.893 where: short stacking energy: -66.410 Base-Backbone interact. energy: -0.577 local terms energy: -64.141775 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -9.549 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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -182.061709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.061709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.560097 (E_RNA) where: Base-Base interactions energy: -127.102 where: short stacking energy: -48.918 Base-Backbone interact. energy: -0.369 local terms energy: -65.089127 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 10.498 (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: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -184.488015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.488015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.974399 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -53.433 Base-Backbone interact. energy: -0.885 local terms energy: -50.294474 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -8.291 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 2.486 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -283.662849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.662849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.725501 (E_RNA) where: Base-Base interactions energy: -199.120 where: short stacking energy: -74.602 Base-Backbone interact. energy: -0.915 local terms energy: -83.690568 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -18.554 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: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -278.762438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.762438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.816384 (E_RNA) where: Base-Base interactions energy: -195.624 where: short stacking energy: -78.343 Base-Backbone interact. energy: -0.131 local terms energy: -83.060939 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -15.052 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: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -278.634917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.634917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.700228 (E_RNA) where: Base-Base interactions energy: -192.802 where: short stacking energy: -80.356 Base-Backbone interact. energy: 0.155 local terms energy: -86.053157 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -16.574 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -248.969990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.969990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.125848 (E_RNA) where: Base-Base interactions energy: -171.077 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.970 local terms energy: -77.078685 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -11.066 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -234.434569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.434569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.608693 (E_RNA) where: Base-Base interactions energy: -168.095 where: short stacking energy: -60.863 Base-Backbone interact. energy: 0.652 local terms energy: -67.166264 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -9.290 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -251.027210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.027210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.286597 (E_RNA) where: Base-Base interactions energy: -183.266 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.014 local terms energy: -68.006840 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -12.971 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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -222.190786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.190786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.192854 (E_RNA) where: Base-Base interactions energy: -161.297 where: short stacking energy: -60.973 Base-Backbone interact. energy: -0.369 local terms energy: -62.527070 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 2.002 (S_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: 29 Temperature: 1.250000 Total energy: -229.398542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.398542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.788572 (E_RNA) where: Base-Base interactions energy: -158.714 where: short stacking energy: -65.426 Base-Backbone interact. energy: -1.152 local terms energy: -69.922048 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -7.309 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: 29 Temperature: 1.300000 Total energy: -202.769266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.769266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.635146 (E_RNA) where: Base-Base interactions energy: -148.688 where: short stacking energy: -58.122 Base-Backbone interact. energy: -0.568 local terms energy: -65.379486 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 11.866 (S_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: 29 Temperature: 1.350000 Total energy: -166.075398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.075398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.543749 (E_RNA) where: Base-Base interactions energy: -117.686 where: short stacking energy: -53.260 Base-Backbone interact. energy: 0.250 local terms energy: -62.108204 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 13.468 (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: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -285.343846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.343846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.349376 (E_RNA) where: Base-Base interactions energy: -196.113 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.213 local terms energy: -89.023508 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.006 (S_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: 30 Temperature: 0.950000 Total energy: -283.537172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.537172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.614550 (E_RNA) where: Base-Base interactions energy: -204.397 where: short stacking energy: -84.154 Base-Backbone interact. energy: -0.236 local terms energy: -78.981614 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -15.813 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -281.394588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.394588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.506422 (E_RNA) where: Base-Base interactions energy: -207.438 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.313 local terms energy: -73.755319 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -14.115 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -260.493729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.493729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.521252 (E_RNA) where: Base-Base interactions energy: -182.332 where: short stacking energy: -72.765 Base-Backbone interact. energy: -0.345 local terms energy: -77.844620 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -12.744 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: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -244.389394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.389394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.446543 (E_RNA) where: Base-Base interactions energy: -175.300 where: short stacking energy: -67.086 Base-Backbone interact. energy: -1.085 local terms energy: -68.061999 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -10.763 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -233.820169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.820169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.913720 (E_RNA) where: Base-Base interactions energy: -170.134 where: short stacking energy: -67.858 Base-Backbone interact. energy: 2.645 local terms energy: -66.424233 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.094 (S_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: -241.179545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.179545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.338870 (E_RNA) where: Base-Base interactions energy: -172.535 where: short stacking energy: -66.130 Base-Backbone interact. energy: -0.760 local terms energy: -68.044714 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -11.419 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -238.423844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.423844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.500703 (E_RNA) where: Base-Base interactions energy: -177.666 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.327 local terms energy: -60.507566 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -9.197 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: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -183.479350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.479350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.123150 (E_RNA) where: Base-Base interactions energy: -130.894 where: short stacking energy: -46.941 Base-Backbone interact. energy: 1.308 local terms energy: -62.537350 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 8.644 (S_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: 30 Temperature: 1.350000 Total energy: -181.859462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.859462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.515630 (E_RNA) where: Base-Base interactions energy: -125.916 where: short stacking energy: -51.285 Base-Backbone interact. energy: -0.167 local terms energy: -63.432246 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -286.817438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.817438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.883906 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -82.187 Base-Backbone interact. energy: -0.598 local terms energy: -84.869161 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -15.661 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -284.399183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.399183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.562890 (E_RNA) where: Base-Base interactions energy: -199.833 where: short stacking energy: -87.798 Base-Backbone interact. energy: -0.436 local terms energy: -84.294590 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -17.409 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -276.221820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.221820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.384374 (E_RNA) where: Base-Base interactions energy: -197.841 where: short stacking energy: -79.299 Base-Backbone interact. energy: -0.157 local terms energy: -78.386374 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -14.828 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -258.591827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.591827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.638489 (E_RNA) where: Base-Base interactions energy: -188.924 where: short stacking energy: -71.687 Base-Backbone interact. energy: -1.095 local terms energy: -68.620159 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -8.206 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: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -259.824478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.824478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.833616 (E_RNA) where: Base-Base interactions energy: -187.637 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.851 local terms energy: -71.345878 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 0.009 (S_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: 31 Temperature: 1.150000 Total energy: -240.810727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.810727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.023768 (E_RNA) where: Base-Base interactions energy: -184.631 where: short stacking energy: -69.636 Base-Backbone interact. energy: 3.797 local terms energy: -60.188979 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -9.437 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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -248.050164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.050164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.100795 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -70.081 Base-Backbone interact. energy: 0.641 local terms energy: -63.996081 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -11.963 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: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -244.823471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.823471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.220417 (E_RNA) where: Base-Base interactions energy: -170.110 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.074 local terms energy: -75.036754 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -10.732 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: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -177.622765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.622765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.055975 (E_RNA) where: Base-Base interactions energy: -114.096 where: short stacking energy: -49.194 Base-Backbone interact. energy: 0.745 local terms energy: -70.705171 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 6.433 (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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -190.948279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.948279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.513036 (E_RNA) where: Base-Base interactions energy: -149.401 where: short stacking energy: -55.389 Base-Backbone interact. energy: -0.565 local terms energy: -49.546719 where: bonds (distance) C4'-P energy: -5.716 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -292.607839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.607839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.607839 (E_RNA) where: Base-Base interactions energy: -205.065 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.163 local terms energy: -87.380226 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -18.096 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -296.703647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.703647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.761591 (E_RNA) where: Base-Base interactions energy: -205.592 where: short stacking energy: -86.116 Base-Backbone interact. energy: -0.240 local terms energy: -90.929675 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -18.460 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -262.650938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.650938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.863988 (E_RNA) where: Base-Base interactions energy: -185.192 where: short stacking energy: -65.899 Base-Backbone interact. energy: -0.995 local terms energy: -76.676949 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -11.175 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -269.765951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.765951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.901716 (E_RNA) where: Base-Base interactions energy: -185.626 where: short stacking energy: -77.668 Base-Backbone interact. energy: -0.097 local terms energy: -84.179142 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -16.578 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -259.944290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.944290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.028427 (E_RNA) where: Base-Base interactions energy: -186.624 where: short stacking energy: -75.631 Base-Backbone interact. energy: 2.368 local terms energy: -75.771831 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -12.979 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -224.243304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.243304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.603107 (E_RNA) where: Base-Base interactions energy: -164.402 where: short stacking energy: -58.365 Base-Backbone interact. energy: 1.182 local terms energy: -61.382976 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -4.084 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -253.646295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.646295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.782677 (E_RNA) where: Base-Base interactions energy: -176.980 where: short stacking energy: -73.015 Base-Backbone interact. energy: -0.705 local terms energy: -76.097646 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -16.115 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -240.795956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.795956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.019557 (E_RNA) where: Base-Base interactions energy: -174.016 where: short stacking energy: -74.357 Base-Backbone interact. energy: -0.770 local terms energy: -66.233354 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -11.768 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: 32 Temperature: 1.300000 Total energy: -191.956193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.956193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.990613 (E_RNA) where: Base-Base interactions energy: -140.616 where: short stacking energy: -69.475 Base-Backbone interact. energy: 2.077 local terms energy: -70.451980 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 17.034 (S_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: 32 Temperature: 1.350000 Total energy: -184.863993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.863993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.841634 (E_RNA) where: Base-Base interactions energy: -126.310 where: short stacking energy: -55.047 Base-Backbone interact. energy: -0.820 local terms energy: -63.711271 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 5.978 (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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -296.996204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.012011 (E_RNA) where: Base-Base interactions energy: -208.629 where: short stacking energy: -85.669 Base-Backbone interact. energy: 1.380 local terms energy: -89.763395 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.016 (S_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: 33 Temperature: 0.950000 Total energy: -264.465446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.465446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.495262 (E_RNA) where: Base-Base interactions energy: -187.656 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.475 local terms energy: -76.364014 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -9.301 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -273.817889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.817889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.860984 (E_RNA) where: Base-Base interactions energy: -189.738 where: short stacking energy: -74.089 Base-Backbone interact. energy: -0.432 local terms energy: -83.691470 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -13.580 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -257.020928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.020928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.161210 (E_RNA) where: Base-Base interactions energy: -186.688 where: short stacking energy: -67.907 Base-Backbone interact. energy: 2.740 local terms energy: -73.213014 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -10.667 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -255.283789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.283789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.381604 (E_RNA) where: Base-Base interactions energy: -181.030 where: short stacking energy: -73.991 Base-Backbone interact. energy: -0.205 local terms energy: -74.147035 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -15.056 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -255.388655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.388655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.407856 (E_RNA) where: Base-Base interactions energy: -186.526 where: short stacking energy: -78.249 Base-Backbone interact. energy: 4.794 local terms energy: -73.675263 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -13.270 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -222.932593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.932593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186048 (E_RNA) where: Base-Base interactions energy: -158.509 where: short stacking energy: -52.109 Base-Backbone interact. energy: -0.537 local terms energy: -64.139917 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -6.417 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -236.281287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.281287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.557444 (E_RNA) where: Base-Base interactions energy: -169.306 where: short stacking energy: -57.050 Base-Backbone interact. energy: 0.843 local terms energy: -68.093903 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -9.388 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: 33 Temperature: 1.300000 Total energy: -205.832220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.832220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.011723 (E_RNA) where: Base-Base interactions energy: -140.328 where: short stacking energy: -52.128 Base-Backbone interact. energy: -0.816 local terms energy: -71.867692 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 7.180 (S_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: 33 Temperature: 1.350000 Total energy: -189.773070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.773070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.527982 (E_RNA) where: Base-Base interactions energy: -141.931 where: short stacking energy: -61.787 Base-Backbone interact. energy: -0.065 local terms energy: -56.531984 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -9.971 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 8.755 (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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -283.951872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.951872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.029762 (E_RNA) where: Base-Base interactions energy: -201.718 where: short stacking energy: -86.123 Base-Backbone interact. energy: -0.647 local terms energy: -81.664502 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -17.843 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -269.950445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.950445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.029580 (E_RNA) where: Base-Base interactions energy: -191.143 where: short stacking energy: -71.659 Base-Backbone interact. energy: -0.148 local terms energy: -78.738238 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -13.252 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -262.117165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.117165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.447218 (E_RNA) where: Base-Base interactions energy: -181.755 where: short stacking energy: -68.188 Base-Backbone interact. energy: 0.606 local terms energy: -81.298344 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -11.772 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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -277.689906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.689906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.841264 (E_RNA) where: Base-Base interactions energy: -195.252 where: short stacking energy: -74.237 Base-Backbone interact. energy: -1.664 local terms energy: -80.924920 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -19.858 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -264.400281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.400281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.472932 (E_RNA) where: Base-Base interactions energy: -187.171 where: short stacking energy: -72.355 Base-Backbone interact. energy: -0.215 local terms energy: -77.086100 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -13.373 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -262.825794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.825794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.842326 (E_RNA) where: Base-Base interactions energy: -180.408 where: short stacking energy: -71.106 Base-Backbone interact. energy: -0.459 local terms energy: -81.975477 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -18.043 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -236.692916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.692916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.899351 (E_RNA) where: Base-Base interactions energy: -175.809 where: short stacking energy: -66.881 Base-Backbone interact. energy: 0.088 local terms energy: -61.177692 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -11.321 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -219.101921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.101921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.327094 (E_RNA) where: Base-Base interactions energy: -166.668 where: short stacking energy: -63.753 Base-Backbone interact. energy: 0.493 local terms energy: -53.151311 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -7.625 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -5.030 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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -185.432179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.432179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.485050 (E_RNA) where: Base-Base interactions energy: -131.675 where: short stacking energy: -58.635 Base-Backbone interact. energy: 2.278 local terms energy: -65.088427 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 9.053 (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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -181.963413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.963413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.840962 (E_RNA) where: Base-Base interactions energy: -124.936 where: short stacking energy: -57.636 Base-Backbone interact. energy: 0.922 local terms energy: -66.827377 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -290.070015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.070015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.103841 (E_RNA) where: Base-Base interactions energy: -207.188 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.069 local terms energy: -82.846830 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -17.380 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -269.768198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.768198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.768198 (E_RNA) where: Base-Base interactions energy: -186.598 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.481 local terms energy: -82.689491 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -9.295 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: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -267.066200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.066200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.234364 (E_RNA) where: Base-Base interactions energy: -193.303 where: short stacking energy: -74.765 Base-Backbone interact. energy: 1.211 local terms energy: -75.142707 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -12.347 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -275.527095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.527095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.739022 (E_RNA) where: Base-Base interactions energy: -194.264 where: short stacking energy: -82.262 Base-Backbone interact. energy: 0.409 local terms energy: -81.884446 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -18.031 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -258.572177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.572177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.778109 (E_RNA) where: Base-Base interactions energy: -189.469 where: short stacking energy: -72.472 Base-Backbone interact. energy: -2.030 local terms energy: -67.279749 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -11.437 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -246.459238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.459238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.527161 (E_RNA) where: Base-Base interactions energy: -171.938 where: short stacking energy: -64.728 Base-Backbone interact. energy: -0.325 local terms energy: -74.264917 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -7.234 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: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -247.968819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.968819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.098154 (E_RNA) where: Base-Base interactions energy: -174.580 where: short stacking energy: -70.175 Base-Backbone interact. energy: -0.241 local terms energy: -73.276892 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -13.161 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -197.779220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.779220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.119906 (E_RNA) where: Base-Base interactions energy: -139.626 where: short stacking energy: -50.430 Base-Backbone interact. energy: -0.312 local terms energy: -61.181745 where: bonds (distance) C4'-P energy: -5.694 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 3.341 (S_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: 35 Temperature: 1.300000 Total energy: -205.969925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.969925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.489531 (E_RNA) where: Base-Base interactions energy: -153.788 where: short stacking energy: -58.509 Base-Backbone interact. energy: 3.124 local terms energy: -55.825320 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -3.156 tors. eta vs tors. theta energy: -8.466 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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -176.243499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.243499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.664955 (E_RNA) where: Base-Base interactions energy: -113.319 where: short stacking energy: -40.405 Base-Backbone interact. energy: -0.285 local terms energy: -65.061214 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 2.421 (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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -275.212618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.212618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.227742 (E_RNA) where: Base-Base interactions energy: -198.487 where: short stacking energy: -81.812 Base-Backbone interact. energy: 0.331 local terms energy: -77.071508 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.015 (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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -271.693463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.693463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.777543 (E_RNA) where: Base-Base interactions energy: -190.364 where: short stacking energy: -75.720 Base-Backbone interact. energy: -0.608 local terms energy: -80.804937 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -15.878 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: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -279.843203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.843203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.094149 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.899 local terms energy: -82.049839 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -15.036 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: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -252.488868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.488868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.671062 (E_RNA) where: Base-Base interactions energy: -190.206 where: short stacking energy: -78.690 Base-Backbone interact. energy: -0.057 local terms energy: -62.408408 where: bonds (distance) C4'-P energy: -7.957 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -9.179 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: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -247.493341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.493341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.811816 (E_RNA) where: Base-Base interactions energy: -175.442 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.540 local terms energy: -71.830040 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -10.095 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -266.979718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.979718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.037394 (E_RNA) where: Base-Base interactions energy: -188.020 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.176 local terms energy: -78.841752 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -17.801 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: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -249.252924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.252924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.367082 (E_RNA) where: Base-Base interactions energy: -169.431 where: short stacking energy: -65.673 Base-Backbone interact. energy: -0.109 local terms energy: -79.827630 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -14.430 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -195.074708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.074708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.127609 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -48.224 Base-Backbone interact. energy: -0.141 local terms energy: -60.455365 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 6.053 (S_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: 36 Temperature: 1.300000 Total energy: -189.706269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.706269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.778448 (E_RNA) where: Base-Base interactions energy: -130.196 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.398 local terms energy: -62.185179 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 3.072 (S_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: 36 Temperature: 1.350000 Total energy: -197.646947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.646947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.067967 (E_RNA) where: Base-Base interactions energy: -136.931 where: short stacking energy: -52.753 Base-Backbone interact. energy: 0.338 local terms energy: -68.475226 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 7.421 (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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -275.699940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.699940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.840746 (E_RNA) where: Base-Base interactions energy: -197.267 where: short stacking energy: -78.581 Base-Backbone interact. energy: 0.567 local terms energy: -79.141363 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -12.746 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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -275.453102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.453102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.526240 (E_RNA) where: Base-Base interactions energy: -191.793 where: short stacking energy: -79.013 Base-Backbone interact. energy: 0.389 local terms energy: -84.122886 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -18.887 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -271.196749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.196749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.241841 (E_RNA) where: Base-Base interactions energy: -194.132 where: short stacking energy: -77.325 Base-Backbone interact. energy: -0.158 local terms energy: -76.952118 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -13.174 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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -256.531830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.531830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.658615 (E_RNA) where: Base-Base interactions energy: -181.851 where: short stacking energy: -73.857 Base-Backbone interact. energy: -0.853 local terms energy: -73.954809 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.127 (S_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: 37 Temperature: 1.100000 Total energy: -242.336049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.336049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.912595 (E_RNA) where: Base-Base interactions energy: -172.134 where: short stacking energy: -66.502 Base-Backbone interact. energy: 0.596 local terms energy: -71.374841 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -8.548 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -264.325569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.419885 (E_RNA) where: Base-Base interactions energy: -187.058 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.318 local terms energy: -77.044039 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -10.027 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.094 (S_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: 37 Temperature: 1.200000 Total energy: -242.837830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.837830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.043773 (E_RNA) where: Base-Base interactions energy: -177.581 where: short stacking energy: -70.953 Base-Backbone interact. energy: 1.058 local terms energy: -66.520655 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -6.991 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -17.326 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -189.400346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.400346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.225404 (E_RNA) where: Base-Base interactions energy: -120.600 where: short stacking energy: -52.386 Base-Backbone interact. energy: -0.456 local terms energy: -75.169129 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 6.825 (S_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: 37 Temperature: 1.300000 Total energy: -212.725235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.725235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.461406 (E_RNA) where: Base-Base interactions energy: -157.207 where: short stacking energy: -60.895 Base-Backbone interact. energy: -2.867 local terms energy: -57.387231 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 4.736 (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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -185.592152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.592152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.428017 (E_RNA) where: Base-Base interactions energy: -135.576 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.342 local terms energy: -64.510228 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 14.836 (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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -281.404002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.404002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.409018 (E_RNA) where: Base-Base interactions energy: -202.743 where: short stacking energy: -79.329 Base-Backbone interact. energy: -1.002 local terms energy: -77.664401 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -16.474 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: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -268.014562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.014562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212948 (E_RNA) where: Base-Base interactions energy: -189.017 where: short stacking energy: -71.234 Base-Backbone interact. energy: 0.052 local terms energy: -79.247651 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -12.968 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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -261.750323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.750323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.818642 (E_RNA) where: Base-Base interactions energy: -187.031 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.929 local terms energy: -73.858581 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -11.447 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -260.500279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.500279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.550093 (E_RNA) where: Base-Base interactions energy: -191.892 where: short stacking energy: -75.208 Base-Backbone interact. energy: -0.628 local terms energy: -68.030477 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.050 (S_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: 38 Temperature: 1.100000 Total energy: -259.687935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.687935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.724452 (E_RNA) where: Base-Base interactions energy: -182.533 where: short stacking energy: -65.734 Base-Backbone interact. energy: 1.108 local terms energy: -78.299119 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.037 (S_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: 38 Temperature: 1.150000 Total energy: -251.965948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.965948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.062729 (E_RNA) where: Base-Base interactions energy: -172.267 where: short stacking energy: -58.664 Base-Backbone interact. energy: -0.212 local terms energy: -79.583026 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -8.457 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -249.524168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.524168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.717431 (E_RNA) where: Base-Base interactions energy: -176.761 where: short stacking energy: -68.260 Base-Backbone interact. energy: -0.039 local terms energy: -72.918022 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -14.105 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -196.403249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.403249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.069482 (E_RNA) where: Base-Base interactions energy: -132.661 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.355 local terms energy: -70.053775 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 6.666 (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: 38 Temperature: 1.300000 Total energy: -190.694046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.694046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.717039 (E_RNA) where: Base-Base interactions energy: -138.405 where: short stacking energy: -61.228 Base-Backbone interact. energy: -0.884 local terms energy: -60.427654 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 9.023 (S_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: 38 Temperature: 1.350000 Total energy: -171.305843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.305843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.373876 (E_RNA) where: Base-Base interactions energy: -117.873 where: short stacking energy: -44.058 Base-Backbone interact. energy: 3.198 local terms energy: -65.699574 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -287.753188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.753188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.917852 (E_RNA) where: Base-Base interactions energy: -199.384 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.042 local terms energy: -88.491488 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -20.123 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -273.291755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.291755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.349933 (E_RNA) where: Base-Base interactions energy: -200.607 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.615 local terms energy: -72.127742 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -13.047 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -261.190620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.190620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.204911 (E_RNA) where: Base-Base interactions energy: -187.151 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.709 local terms energy: -73.344408 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.014 (S_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: 39 Temperature: 1.050000 Total energy: -277.778824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.778824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.887400 (E_RNA) where: Base-Base interactions energy: -200.378 where: short stacking energy: -78.719 Base-Backbone interact. energy: -0.160 local terms energy: -77.349582 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -16.869 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -274.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.653354 (E_RNA) where: Base-Base interactions energy: -187.709 where: short stacking energy: -73.118 Base-Backbone interact. energy: -0.112 local terms energy: -86.832154 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -13.315 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -253.114634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.114634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.153376 (E_RNA) where: Base-Base interactions energy: -178.079 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.005 local terms energy: -75.069296 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -8.773 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -247.157398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.157398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.383884 (E_RNA) where: Base-Base interactions energy: -184.439 where: short stacking energy: -71.465 Base-Backbone interact. energy: -0.830 local terms energy: -62.114172 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -8.598 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -203.270371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.270371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.812200 (E_RNA) where: Base-Base interactions energy: -140.250 where: short stacking energy: -62.575 Base-Backbone interact. energy: -0.591 local terms energy: -68.971179 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 6.542 (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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -191.635803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.635803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.860610 (E_RNA) where: Base-Base interactions energy: -132.466 where: short stacking energy: -56.250 Base-Backbone interact. energy: -0.768 local terms energy: -64.627196 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 6.225 (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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -186.360961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.360961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.940883 (E_RNA) where: Base-Base interactions energy: -134.913 where: short stacking energy: -47.850 Base-Backbone interact. energy: -0.583 local terms energy: -53.445070 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 2.580 (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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -290.317291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.317291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.346726 (E_RNA) where: Base-Base interactions energy: -204.304 where: short stacking energy: -84.735 Base-Backbone interact. energy: -0.248 local terms energy: -85.794652 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -18.016 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -264.870874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.888668 (E_RNA) where: Base-Base interactions energy: -190.310 where: short stacking energy: -68.888 Base-Backbone interact. energy: -0.688 local terms energy: -73.891218 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -11.492 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -285.997088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.997088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051353 (E_RNA) where: Base-Base interactions energy: -200.474 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.014 local terms energy: -85.563338 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -15.798 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: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -261.517285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.517285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.654974 (E_RNA) where: Base-Base interactions energy: -182.935 where: short stacking energy: -71.123 Base-Backbone interact. energy: -1.611 local terms energy: -77.108702 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -9.421 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -262.454240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.454240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.486954 (E_RNA) where: Base-Base interactions energy: -187.412 where: short stacking energy: -72.909 Base-Backbone interact. energy: -0.117 local terms energy: -74.958132 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -11.059 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: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -246.504201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.504201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.741772 (E_RNA) where: Base-Base interactions energy: -175.044 where: short stacking energy: -67.518 Base-Backbone interact. energy: 0.270 local terms energy: -71.967844 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -15.499 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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -237.629857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.629857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.747798 (E_RNA) where: Base-Base interactions energy: -176.022 where: short stacking energy: -66.830 Base-Backbone interact. energy: -1.349 local terms energy: -60.376941 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -6.575 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -193.027322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.027322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.134324 (E_RNA) where: Base-Base interactions energy: -131.901 where: short stacking energy: -46.967 Base-Backbone interact. energy: 0.513 local terms energy: -70.745899 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 9.107 (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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -203.537623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.537623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.429824 (E_RNA) where: Base-Base interactions energy: -153.049 where: short stacking energy: -53.718 Base-Backbone interact. energy: -1.327 local terms energy: -50.053735 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.892 (S_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: 40 Temperature: 1.350000 Total energy: -177.558907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.558907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.174091 (E_RNA) where: Base-Base interactions energy: -120.638 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.140 local terms energy: -61.395404 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -294.354902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.354902 (E_RNA) where: Base-Base interactions energy: -210.335 where: short stacking energy: -86.550 Base-Backbone interact. energy: -0.060 local terms energy: -83.960430 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -16.489 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -277.145309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.145309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145309 (E_RNA) where: Base-Base interactions energy: -200.690 where: short stacking energy: -76.336 Base-Backbone interact. energy: -0.088 local terms energy: -76.367348 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -12.015 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -267.393417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.393417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.409298 (E_RNA) where: Base-Base interactions energy: -195.328 where: short stacking energy: -73.208 Base-Backbone interact. energy: 0.503 local terms energy: -72.583688 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.016 (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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -259.120574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.120574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.259941 (E_RNA) where: Base-Base interactions energy: -177.748 where: short stacking energy: -70.299 Base-Backbone interact. energy: -0.262 local terms energy: -81.249642 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -8.941 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -268.876984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.876984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.951176 (E_RNA) where: Base-Base interactions energy: -201.044 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.512 local terms energy: -67.395254 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -14.875 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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -252.949437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.949437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.070963 (E_RNA) where: Base-Base interactions energy: -183.009 where: short stacking energy: -72.887 Base-Backbone interact. energy: -0.052 local terms energy: -70.010031 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -9.934 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -241.060199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.060199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.060199 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.778 local terms energy: -73.510134 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -9.596 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: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -223.225865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.225865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.461457 (E_RNA) where: Base-Base interactions energy: -148.447 where: short stacking energy: -57.991 Base-Backbone interact. energy: -1.046 local terms energy: -73.968494 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -12.311 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -182.016051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.016051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.508667 (E_RNA) where: Base-Base interactions energy: -126.056 where: short stacking energy: -50.489 Base-Backbone interact. energy: -0.320 local terms energy: -71.133015 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 15.493 (S_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: 41 Temperature: 1.350000 Total energy: -170.477838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.477838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.073156 (E_RNA) where: Base-Base interactions energy: -134.473 where: short stacking energy: -57.673 Base-Backbone interact. energy: -0.354 local terms energy: -50.246038 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -1.941 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 14.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -289.473984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.473984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.491660 (E_RNA) where: Base-Base interactions energy: -203.570 where: short stacking energy: -80.146 Base-Backbone interact. energy: -0.198 local terms energy: -85.724104 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -19.415 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -281.149182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.149182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.276658 (E_RNA) where: Base-Base interactions energy: -198.880 where: short stacking energy: -84.696 Base-Backbone interact. energy: -0.012 local terms energy: -82.384402 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.127 (S_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: 42 Temperature: 1.000000 Total energy: -266.076640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.076640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.198589 (E_RNA) where: Base-Base interactions energy: -192.741 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.690 local terms energy: -72.767578 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -9.222 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -259.577502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.577502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.631888 (E_RNA) where: Base-Base interactions energy: -184.640 where: short stacking energy: -69.133 Base-Backbone interact. energy: 0.374 local terms energy: -75.366067 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -11.215 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -259.702375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.702375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.706165 (E_RNA) where: Base-Base interactions energy: -187.172 where: short stacking energy: -76.282 Base-Backbone interact. energy: -0.474 local terms energy: -72.059847 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -14.804 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: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -257.242947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.242947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.389400 (E_RNA) where: Base-Base interactions energy: -180.478 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.586 local terms energy: -76.325417 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -13.496 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: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -240.968782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.968782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.198310 (E_RNA) where: Base-Base interactions energy: -166.005 where: short stacking energy: -66.547 Base-Backbone interact. energy: -0.197 local terms energy: -75.996917 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -10.837 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -232.740796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.740796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.875329 (E_RNA) where: Base-Base interactions energy: -170.004 where: short stacking energy: -67.622 Base-Backbone interact. energy: -0.764 local terms energy: -62.107148 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -8.129 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: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -184.777696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.777696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.953973 (E_RNA) where: Base-Base interactions energy: -138.508 where: short stacking energy: -55.715 Base-Backbone interact. energy: -0.221 local terms energy: -55.225122 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -8.161 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 9.176 (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: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -174.422571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.422571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.644235 (E_RNA) where: Base-Base interactions energy: -114.370 where: short stacking energy: -47.433 Base-Backbone interact. energy: -0.151 local terms energy: -69.123444 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -292.098812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.098812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.135958 (E_RNA) where: Base-Base interactions energy: -208.180 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.115 local terms energy: -83.841076 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.037 (S_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: 43 Temperature: 0.950000 Total energy: -289.596069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.596069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.679867 (E_RNA) where: Base-Base interactions energy: -205.626 where: short stacking energy: -81.105 Base-Backbone interact. energy: -0.166 local terms energy: -83.887610 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -20.768 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: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -263.951499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.951499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.026856 (E_RNA) where: Base-Base interactions energy: -183.100 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.675 local terms energy: -80.252362 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -12.510 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -272.859271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.859271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.026331 (E_RNA) where: Base-Base interactions energy: -191.970 where: short stacking energy: -82.587 Base-Backbone interact. energy: -0.224 local terms energy: -80.831402 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -20.555 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: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -256.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.971502 (E_RNA) where: Base-Base interactions energy: -189.671 where: short stacking energy: -75.922 Base-Backbone interact. energy: -0.304 local terms energy: -66.996206 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -10.262 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -242.491289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.491289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.603915 (E_RNA) where: Base-Base interactions energy: -186.845 where: short stacking energy: -80.460 Base-Backbone interact. energy: 0.662 local terms energy: -56.420690 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -12.865 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -256.323582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.323582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.417183 (E_RNA) where: Base-Base interactions energy: -186.327 where: short stacking energy: -72.700 Base-Backbone interact. energy: 0.326 local terms energy: -70.416218 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.094 (S_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: -203.380227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.380227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.841987 (E_RNA) where: Base-Base interactions energy: -149.456 where: short stacking energy: -64.452 Base-Backbone interact. energy: 2.137 local terms energy: -61.523187 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 5.462 (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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -237.573625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.573625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.830061 (E_RNA) where: Base-Base interactions energy: -167.284 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.540 local terms energy: -70.006756 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -11.738 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: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -184.342053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.342053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.150865 (E_RNA) where: Base-Base interactions energy: -123.694 where: short stacking energy: -46.175 Base-Backbone interact. energy: 0.591 local terms energy: -67.047166 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -286.960302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.960302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.004676 (E_RNA) where: Base-Base interactions energy: -200.116 where: short stacking energy: -87.798 Base-Backbone interact. energy: -0.249 local terms energy: -86.640030 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.044 (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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -284.991464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.991464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.096300 (E_RNA) where: Base-Base interactions energy: -207.885 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.493 local terms energy: -76.718470 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -17.183 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -278.630924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.630924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.699692 (E_RNA) where: Base-Base interactions energy: -193.803 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.133 local terms energy: -84.763905 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -19.184 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -258.784713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.784713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.476251 (E_RNA) where: Base-Base interactions energy: -180.631 where: short stacking energy: -76.288 Base-Backbone interact. energy: -1.463 local terms energy: -77.382450 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -9.828 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: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -245.457402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.457402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.065901 (E_RNA) where: Base-Base interactions energy: -169.863 where: short stacking energy: -68.715 Base-Backbone interact. energy: -1.044 local terms energy: -75.159250 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -13.419 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -248.689871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.689871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.873122 (E_RNA) where: Base-Base interactions energy: -176.717 where: short stacking energy: -67.339 Base-Backbone interact. energy: -0.713 local terms energy: -71.443372 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -8.654 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -195.012286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.012286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.076358 (E_RNA) where: Base-Base interactions energy: -135.172 where: short stacking energy: -57.892 Base-Backbone interact. energy: -0.843 local terms energy: -65.061489 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 6.064 (S_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: 44 Temperature: 1.250000 Total energy: -248.353861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.353861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.451163 (E_RNA) where: Base-Base interactions energy: -181.954 where: short stacking energy: -73.930 Base-Backbone interact. energy: 0.056 local terms energy: -66.553301 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -14.591 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: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -217.186181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.186181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.872465 (E_RNA) where: Base-Base interactions energy: -165.652 where: short stacking energy: -64.503 Base-Backbone interact. energy: -0.574 local terms energy: -51.646584 where: bonds (distance) C4'-P energy: -9.757 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -8.555 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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -175.064999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.064999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.153634 (E_RNA) where: Base-Base interactions energy: -122.879 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.028 local terms energy: -54.246848 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 2.089 (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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -280.225708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.225708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.271089 (E_RNA) where: Base-Base interactions energy: -194.828 where: short stacking energy: -80.539 Base-Backbone interact. energy: -0.263 local terms energy: -85.180533 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -17.495 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: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -287.411396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.411396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.455854 (E_RNA) where: Base-Base interactions energy: -201.857 where: short stacking energy: -83.948 Base-Backbone interact. energy: -0.257 local terms energy: -85.341832 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.044 (S_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: 45 Temperature: 1.000000 Total energy: -270.377509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.377509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.396784 (E_RNA) where: Base-Base interactions energy: -193.191 where: short stacking energy: -77.555 Base-Backbone interact. energy: -0.374 local terms energy: -76.831563 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -12.994 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -269.342883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.342883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.593758 (E_RNA) where: Base-Base interactions energy: -183.282 where: short stacking energy: -70.515 Base-Backbone interact. energy: -2.399 local terms energy: -83.912410 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -13.853 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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -241.876754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.876754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.100085 (E_RNA) where: Base-Base interactions energy: -168.776 where: short stacking energy: -65.322 Base-Backbone interact. energy: 0.100 local terms energy: -73.424096 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -12.922 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: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -247.043104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.043104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.268155 (E_RNA) where: Base-Base interactions energy: -172.480 where: short stacking energy: -63.379 Base-Backbone interact. energy: -1.054 local terms energy: -73.734265 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -14.777 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -200.154924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.154924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.711329 (E_RNA) where: Base-Base interactions energy: -134.349 where: short stacking energy: -46.855 Base-Backbone interact. energy: -1.165 local terms energy: -68.197408 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 3.556 (S_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: 45 Temperature: 1.250000 Total energy: -236.384809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.384809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.544533 (E_RNA) where: Base-Base interactions energy: -174.382 where: short stacking energy: -66.727 Base-Backbone interact. energy: 2.150 local terms energy: -64.312470 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -8.474 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -236.249857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.249857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.285612 (E_RNA) where: Base-Base interactions energy: -168.875 where: short stacking energy: -65.173 Base-Backbone interact. energy: -0.921 local terms energy: -66.489554 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -11.294 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: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -181.698771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.698771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.702562 (E_RNA) where: Base-Base interactions energy: -120.846 where: short stacking energy: -51.010 Base-Backbone interact. energy: -0.952 local terms energy: -64.904006 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 5.004 (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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -294.542885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.542885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.547520 (E_RNA) where: Base-Base interactions energy: -207.478 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.842 local terms energy: -86.227160 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -17.773 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -272.951750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.951750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.324057 (E_RNA) where: Base-Base interactions energy: -185.707 where: short stacking energy: -78.426 Base-Backbone interact. energy: -0.467 local terms energy: -87.149682 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -17.877 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: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -268.177279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.177279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.328864 (E_RNA) where: Base-Base interactions energy: -189.397 where: short stacking energy: -79.624 Base-Backbone interact. energy: 1.037 local terms energy: -79.968747 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -15.657 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -272.285966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.285966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.557174 (E_RNA) where: Base-Base interactions energy: -191.556 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.538 local terms energy: -80.463452 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -15.266 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -269.023628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.023628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.266858 (E_RNA) where: Base-Base interactions energy: -187.678 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.959 local terms energy: -80.629714 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -14.383 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -235.332453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.332453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.663847 (E_RNA) where: Base-Base interactions energy: -160.093 where: short stacking energy: -61.055 Base-Backbone interact. energy: -1.039 local terms energy: -74.531810 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -13.672 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: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -253.940869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.940869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.030706 (E_RNA) where: Base-Base interactions energy: -175.749 where: short stacking energy: -62.910 Base-Backbone interact. energy: 0.179 local terms energy: -78.461183 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -13.389 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -200.303878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.303878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.634315 (E_RNA) where: Base-Base interactions energy: -139.380 where: short stacking energy: -54.254 Base-Backbone interact. energy: -0.455 local terms energy: -62.798873 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 2.330 (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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -251.930418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.930418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.939433 (E_RNA) where: Base-Base interactions energy: -181.751 where: short stacking energy: -67.393 Base-Backbone interact. energy: -0.017 local terms energy: -70.170960 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.009 (S_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: 46 Temperature: 1.350000 Total energy: -185.639322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.639322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.715705 (E_RNA) where: Base-Base interactions energy: -127.135 where: short stacking energy: -52.912 Base-Backbone interact. energy: -0.346 local terms energy: -67.235166 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -289.809748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.809748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832266 (E_RNA) where: Base-Base interactions energy: -205.563 where: short stacking energy: -85.298 Base-Backbone interact. energy: -0.438 local terms energy: -83.831034 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -18.693 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -274.317804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.317804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.329726 (E_RNA) where: Base-Base interactions energy: -192.329 where: short stacking energy: -76.149 Base-Backbone interact. energy: -1.008 local terms energy: -80.993474 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -13.638 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -271.483555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.483555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.618859 (E_RNA) where: Base-Base interactions energy: -191.589 where: short stacking energy: -70.223 Base-Backbone interact. energy: 0.427 local terms energy: -80.456651 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -10.487 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -260.697802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.697802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.700954 (E_RNA) where: Base-Base interactions energy: -199.714 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.579 local terms energy: -60.408301 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.003 (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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -242.802630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.802630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.905175 (E_RNA) where: Base-Base interactions energy: -169.029 where: short stacking energy: -64.590 Base-Backbone interact. energy: 0.336 local terms energy: -74.212716 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 0.103 (S_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: 47 Temperature: 1.150000 Total energy: -256.820791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.820791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.009205 (E_RNA) where: Base-Base interactions energy: -179.797 where: short stacking energy: -70.344 Base-Backbone interact. energy: -0.178 local terms energy: -77.034379 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -11.645 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -240.133367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.133367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.297930 (E_RNA) where: Base-Base interactions energy: -167.680 where: short stacking energy: -64.638 Base-Backbone interact. energy: -0.648 local terms energy: -71.969363 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -9.559 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -247.363747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363747 (E_RNA) where: Base-Base interactions energy: -174.987 where: short stacking energy: -71.625 Base-Backbone interact. energy: -0.685 local terms energy: -71.691371 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -13.454 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: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -196.096198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.096198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.701420 (E_RNA) where: Base-Base interactions energy: -139.851 where: short stacking energy: -53.593 Base-Backbone interact. energy: -0.266 local terms energy: -60.584270 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 4.605 (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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -172.710938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.710938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.267109 (E_RNA) where: Base-Base interactions energy: -119.032 where: short stacking energy: -45.389 Base-Backbone interact. energy: -1.027 local terms energy: -61.208101 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 8.556 (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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -278.071249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.071249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.128892 (E_RNA) where: Base-Base interactions energy: -192.944 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.845 local terms energy: -84.339415 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -16.637 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -283.407281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.407281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.537072 (E_RNA) where: Base-Base interactions energy: -201.706 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.348 local terms energy: -81.482499 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -18.155 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -263.181945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.181945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.183196 (E_RNA) where: Base-Base interactions energy: -189.353 where: short stacking energy: -69.289 Base-Backbone interact. energy: 1.096 local terms energy: -74.926242 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.001 (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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -271.760225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.760225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.802507 (E_RNA) where: Base-Base interactions energy: -185.733 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.754 local terms energy: -85.315113 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -12.444 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: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -259.925642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.925642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.925642 (E_RNA) where: Base-Base interactions energy: -187.656 where: short stacking energy: -73.017 Base-Backbone interact. energy: 1.477 local terms energy: -73.746310 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -8.331 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: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -247.141282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.141282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.380030 (E_RNA) where: Base-Base interactions energy: -180.483 where: short stacking energy: -69.846 Base-Backbone interact. energy: -0.728 local terms energy: -66.168670 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -8.090 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -254.308580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.308580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.504473 (E_RNA) where: Base-Base interactions energy: -179.686 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.259 local terms energy: -74.559541 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -15.402 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -229.413937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.413937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.640499 (E_RNA) where: Base-Base interactions energy: -161.460 where: short stacking energy: -61.639 Base-Backbone interact. energy: -0.606 local terms energy: -67.574264 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -10.405 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -188.810069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.810069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.028536 (E_RNA) where: Base-Base interactions energy: -152.664 where: short stacking energy: -51.125 Base-Backbone interact. energy: -0.495 local terms energy: -45.869146 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 10.218 (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: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -173.563392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.563392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.383295 (E_RNA) where: Base-Base interactions energy: -124.682 where: short stacking energy: -46.729 Base-Backbone interact. energy: -1.240 local terms energy: -51.460609 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -6.768 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 3.820 (S_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: 49 Temperature: 0.900000 Total energy: -278.473438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.473438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.506573 (E_RNA) where: Base-Base interactions energy: -200.020 where: short stacking energy: -82.105 Base-Backbone interact. energy: 0.309 local terms energy: -78.794905 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -13.094 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -270.584961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.584961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.598351 (E_RNA) where: Base-Base interactions energy: -192.537 where: short stacking energy: -74.595 Base-Backbone interact. energy: -1.292 local terms energy: -76.769545 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -15.435 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -283.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.375772 (E_RNA) where: Base-Base interactions energy: -193.256 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.065 local terms energy: -90.054780 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -19.923 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: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -262.073010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.073010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.172952 (E_RNA) where: Base-Base interactions energy: -193.960 where: short stacking energy: -69.912 Base-Backbone interact. energy: -0.577 local terms energy: -67.636637 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -11.549 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -255.953596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.953596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.019834 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.074 local terms energy: -70.219763 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -12.397 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -239.898376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.898376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.929365 (E_RNA) where: Base-Base interactions energy: -177.816 where: short stacking energy: -62.025 Base-Backbone interact. energy: -1.250 local terms energy: -60.863220 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -6.998 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: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -243.305996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.305996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.361360 (E_RNA) where: Base-Base interactions energy: -170.415 where: short stacking energy: -68.057 Base-Backbone interact. energy: -1.078 local terms energy: -71.868071 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -13.703 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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -229.744021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.744021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.191531 (E_RNA) where: Base-Base interactions energy: -160.017 where: short stacking energy: -63.419 Base-Backbone interact. energy: 0.584 local terms energy: -70.758695 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -11.734 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: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -194.415643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.415643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.338092 (E_RNA) where: Base-Base interactions energy: -136.725 where: short stacking energy: -58.874 Base-Backbone interact. energy: -0.490 local terms energy: -63.123227 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -0.937 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 5.922 (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: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -186.299891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.299891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.612264 (E_RNA) where: Base-Base interactions energy: -131.156 where: short stacking energy: -57.852 Base-Backbone interact. energy: -0.452 local terms energy: -64.004639 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 9.312 (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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -270.858450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.858450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874601 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -81.692 Base-Backbone interact. energy: 0.051 local terms energy: -73.495814 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.016 (S_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: 50 Temperature: 0.950000 Total energy: -278.289516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.289516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.578274 (E_RNA) where: Base-Base interactions energy: -195.907 where: short stacking energy: -81.191 Base-Backbone interact. energy: -1.332 local terms energy: -81.339198 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -14.379 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -280.860417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.860417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.072385 (E_RNA) where: Base-Base interactions energy: -200.170 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.410 local terms energy: -80.492307 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -18.793 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: 50 Temperature: 1.050000 Total energy: -258.560097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.577007 (E_RNA) where: Base-Base interactions energy: -182.504 where: short stacking energy: -73.356 Base-Backbone interact. energy: -0.079 local terms energy: -75.994508 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -7.945 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: 50 Temperature: 1.100000 Total energy: -262.898192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.898192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.160357 (E_RNA) where: Base-Base interactions energy: -191.071 where: short stacking energy: -73.802 Base-Backbone interact. energy: -0.242 local terms energy: -71.847260 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -11.928 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -248.199994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.199994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.314718 (E_RNA) where: Base-Base interactions energy: -176.413 where: short stacking energy: -64.635 Base-Backbone interact. energy: 4.712 local terms energy: -76.614135 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -9.002 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: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -245.583101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.583101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.712323 (E_RNA) where: Base-Base interactions energy: -179.981 where: short stacking energy: -70.767 Base-Backbone interact. energy: 0.928 local terms energy: -66.659713 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -12.797 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -241.516534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.516534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.551918 (E_RNA) where: Base-Base interactions energy: -175.980 where: short stacking energy: -67.061 Base-Backbone interact. energy: -0.868 local terms energy: -64.704154 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -10.202 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -201.741629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.741629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.394927 (E_RNA) where: Base-Base interactions energy: -139.442 where: short stacking energy: -62.088 Base-Backbone interact. energy: -1.196 local terms energy: -63.757026 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 2.653 (S_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: 50 Temperature: 1.350000 Total energy: -218.735805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.735805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.842309 (E_RNA) where: Base-Base interactions energy: -159.876 where: short stacking energy: -60.533 Base-Backbone interact. energy: -0.194 local terms energy: -58.772081 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -7.916 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -277.345916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.345916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.346680 (E_RNA) where: Base-Base interactions energy: -192.729 where: short stacking energy: -74.900 Base-Backbone interact. energy: 0.552 local terms energy: -85.169756 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.001 (S_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: 51 Temperature: 0.950000 Total energy: -282.474987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.474987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.645451 (E_RNA) where: Base-Base interactions energy: -198.211 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.725 local terms energy: -83.709217 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -21.455 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -263.007622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.007622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.325986 (E_RNA) where: Base-Base interactions energy: -191.109 where: short stacking energy: -79.449 Base-Backbone interact. energy: 0.747 local terms energy: -72.964374 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -8.077 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -267.718866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.718866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.743117 (E_RNA) where: Base-Base interactions energy: -194.614 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.690 local terms energy: -72.439363 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -14.669 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: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -238.429408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.429408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.470479 (E_RNA) where: Base-Base interactions energy: -177.068 where: short stacking energy: -66.028 Base-Backbone interact. energy: -1.453 local terms energy: -59.949821 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.041 (S_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: 51 Temperature: 1.150000 Total energy: -245.993210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.993210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.033208 (E_RNA) where: Base-Base interactions energy: -173.498 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.345 local terms energy: -72.190373 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -10.123 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -249.200040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.200040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.324894 (E_RNA) where: Base-Base interactions energy: -177.750 where: short stacking energy: -74.509 Base-Backbone interact. energy: -0.237 local terms energy: -71.338291 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -16.131 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -250.648667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.648667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.732037 (E_RNA) where: Base-Base interactions energy: -179.842 where: short stacking energy: -66.163 Base-Backbone interact. energy: 0.147 local terms energy: -71.037150 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -8.768 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: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -191.306779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.306779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.156585 (E_RNA) where: Base-Base interactions energy: -132.250 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.196 local terms energy: -61.711065 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 2.850 (S_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: 51 Temperature: 1.350000 Total energy: -249.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.588187 (E_RNA) where: Base-Base interactions energy: -176.673 where: short stacking energy: -63.194 Base-Backbone interact. energy: 0.334 local terms energy: -73.249231 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -10.967 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -291.974638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.974638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.089079 (E_RNA) where: Base-Base interactions energy: -205.991 where: short stacking energy: -82.990 Base-Backbone interact. energy: -0.849 local terms energy: -85.248459 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -18.289 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -273.162133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.162133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.487490 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -70.924 Base-Backbone interact. energy: -0.319 local terms energy: -81.793463 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -15.850 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: 52 Temperature: 1.000000 Total energy: -282.258716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.258716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.289146 (E_RNA) where: Base-Base interactions energy: -197.187 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.452 local terms energy: -84.650197 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -19.316 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -271.585145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.585145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.647191 (E_RNA) where: Base-Base interactions energy: -201.679 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.828 local terms energy: -69.140110 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -11.885 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -251.947436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.947436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.028074 (E_RNA) where: Base-Base interactions energy: -189.873 where: short stacking energy: -69.096 Base-Backbone interact. energy: -1.341 local terms energy: -60.813601 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -8.907 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -240.728120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.728120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.762673 (E_RNA) where: Base-Base interactions energy: -170.800 where: short stacking energy: -63.724 Base-Backbone interact. energy: -0.139 local terms energy: -69.823911 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -8.198 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: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -236.880639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.880639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.085437 (E_RNA) where: Base-Base interactions energy: -171.125 where: short stacking energy: -62.767 Base-Backbone interact. energy: -0.303 local terms energy: -65.657151 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -7.998 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -241.541626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.541626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.551356 (E_RNA) where: Base-Base interactions energy: -174.893 where: short stacking energy: -70.522 Base-Backbone interact. energy: 1.248 local terms energy: -67.906611 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.010 (S_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: 52 Temperature: 1.300000 Total energy: -227.029062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.029062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.052459 (E_RNA) where: Base-Base interactions energy: -164.631 where: short stacking energy: -58.535 Base-Backbone interact. energy: 0.260 local terms energy: -62.681456 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -7.754 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: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -200.094428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.094428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.166201 (E_RNA) where: Base-Base interactions energy: -139.445 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.459 local terms energy: -63.262289 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -292.207596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.207596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.227913 (E_RNA) where: Base-Base interactions energy: -205.702 where: short stacking energy: -82.015 Base-Backbone interact. energy: 0.053 local terms energy: -86.579093 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -19.021 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: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -282.752770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.752770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.914370 (E_RNA) where: Base-Base interactions energy: -193.566 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.276 local terms energy: -89.071987 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -18.354 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -273.034195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.034195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.131020 (E_RNA) where: Base-Base interactions energy: -199.491 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.271 local terms energy: -73.368991 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -16.036 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: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -246.279276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.279276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488808 (E_RNA) where: Base-Base interactions energy: -182.576 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.331 local terms energy: -63.580881 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -6.657 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -256.631692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.631692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.678079 (E_RNA) where: Base-Base interactions energy: -184.186 where: short stacking energy: -72.062 Base-Backbone interact. energy: 0.359 local terms energy: -72.851383 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -10.204 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: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -244.200281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.200281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.215226 (E_RNA) where: Base-Base interactions energy: -172.882 where: short stacking energy: -66.937 Base-Backbone interact. energy: 0.711 local terms energy: -72.044511 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -12.981 Dist. restrs. and SS energy: 0.015 (S_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: 53 Temperature: 1.200000 Total energy: -230.479279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.479279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.679438 (E_RNA) where: Base-Base interactions energy: -160.303 where: short stacking energy: -63.491 Base-Backbone interact. energy: -1.084 local terms energy: -71.292911 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 2.200 (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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -250.860074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.860074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.874943 (E_RNA) where: Base-Base interactions energy: -176.343 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.026 local terms energy: -74.505969 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.015 (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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -240.016868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.016868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.081284 (E_RNA) where: Base-Base interactions energy: -173.798 where: short stacking energy: -65.500 Base-Backbone interact. energy: 0.288 local terms energy: -66.571312 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -5.958 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: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -185.269632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.269632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.656247 (E_RNA) where: Base-Base interactions energy: -124.056 where: short stacking energy: -39.805 Base-Backbone interact. energy: -0.525 local terms energy: -62.075281 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -3.883 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -292.272138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.272138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.314340 (E_RNA) where: Base-Base interactions energy: -205.864 where: short stacking energy: -80.331 Base-Backbone interact. energy: -0.214 local terms energy: -86.236635 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -15.874 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -280.127410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.127410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.157415 (E_RNA) where: Base-Base interactions energy: -202.391 where: short stacking energy: -81.280 Base-Backbone interact. energy: -0.082 local terms energy: -77.684965 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -15.295 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -279.434386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.434386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.436675 (E_RNA) where: Base-Base interactions energy: -190.232 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.126 local terms energy: -89.078315 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.002 (S_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: 54 Temperature: 1.050000 Total energy: -259.227864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.227864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.259770 (E_RNA) where: Base-Base interactions energy: -183.792 where: short stacking energy: -67.969 Base-Backbone interact. energy: 0.548 local terms energy: -76.016151 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -8.105 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -261.434519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.434519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.605238 (E_RNA) where: Base-Base interactions energy: -183.318 where: short stacking energy: -75.768 Base-Backbone interact. energy: -0.699 local terms energy: -77.588157 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -12.267 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -244.033240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.033240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.149900 (E_RNA) where: Base-Base interactions energy: -180.470 where: short stacking energy: -78.011 Base-Backbone interact. energy: 0.634 local terms energy: -64.313536 where: bonds (distance) C4'-P energy: -8.448 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -11.714 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -249.791140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.791140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.950457 (E_RNA) where: Base-Base interactions energy: -175.500 where: short stacking energy: -73.779 Base-Backbone interact. energy: -0.207 local terms energy: -74.243055 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -12.120 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -236.883336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.883336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.094301 (E_RNA) where: Base-Base interactions energy: -165.922 where: short stacking energy: -62.590 Base-Backbone interact. energy: 0.180 local terms energy: -71.352060 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -9.535 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -238.802498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.802498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.936704 (E_RNA) where: Base-Base interactions energy: -174.012 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.595 local terms energy: -64.330231 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -8.026 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: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -176.669835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.669835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.838814 (E_RNA) where: Base-Base interactions energy: -129.520 where: short stacking energy: -50.804 Base-Backbone interact. energy: 0.368 local terms energy: -57.687413 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -295.113234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.113234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.213534 (E_RNA) where: Base-Base interactions energy: -203.116 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.342 local terms energy: -91.755837 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -18.333 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: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -283.413862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.413862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.413862 (E_RNA) where: Base-Base interactions energy: -193.574 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.734 local terms energy: -89.106126 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -16.299 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: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -264.573673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.573673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.620263 (E_RNA) where: Base-Base interactions energy: -190.565 where: short stacking energy: -71.675 Base-Backbone interact. energy: -1.303 local terms energy: -72.752359 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -14.105 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -261.257379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.257379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.278974 (E_RNA) where: Base-Base interactions energy: -195.579 where: short stacking energy: -71.418 Base-Backbone interact. energy: 2.537 local terms energy: -68.237468 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -9.421 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -250.130449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.130449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.154411 (E_RNA) where: Base-Base interactions energy: -179.022 where: short stacking energy: -67.030 Base-Backbone interact. energy: -1.006 local terms energy: -70.126182 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -11.269 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -255.846237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.846237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.909436 (E_RNA) where: Base-Base interactions energy: -182.787 where: short stacking energy: -69.512 Base-Backbone interact. energy: -0.413 local terms energy: -72.709649 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -14.783 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -246.075279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.075279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.550379 (E_RNA) where: Base-Base interactions energy: -184.832 where: short stacking energy: -67.492 Base-Backbone interact. energy: -1.086 local terms energy: -60.632347 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -8.695 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -238.296713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.296713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.296713 (E_RNA) where: Base-Base interactions energy: -177.638 where: short stacking energy: -61.630 Base-Backbone interact. energy: 1.429 local terms energy: -62.087698 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -5.002 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: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -229.388774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.388774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.571638 (E_RNA) where: Base-Base interactions energy: -166.683 where: short stacking energy: -65.734 Base-Backbone interact. energy: 0.455 local terms energy: -63.343699 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -10.335 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: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -167.830081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.830081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.582403 (E_RNA) where: Base-Base interactions energy: -125.370 where: short stacking energy: -46.427 Base-Backbone interact. energy: -0.276 local terms energy: -45.936898 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -3.781 flat angles P-C4'-P energy: -1.751 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -291.973565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.973565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.057837 (E_RNA) where: Base-Base interactions energy: -210.446 where: short stacking energy: -89.821 Base-Backbone interact. energy: -0.282 local terms energy: -81.330645 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -21.258 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: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -295.495450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.495450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.495450 (E_RNA) where: Base-Base interactions energy: -210.282 where: short stacking energy: -81.861 Base-Backbone interact. energy: -0.170 local terms energy: -85.043641 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -15.404 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -265.167400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.167400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.350418 (E_RNA) where: Base-Base interactions energy: -186.336 where: short stacking energy: -71.645 Base-Backbone interact. energy: 0.602 local terms energy: -79.616648 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -15.232 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -262.160178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.160178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.303164 (E_RNA) where: Base-Base interactions energy: -178.301 where: short stacking energy: -71.569 Base-Backbone interact. energy: -0.478 local terms energy: -83.524310 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -17.606 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -276.654962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.654962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.673181 (E_RNA) where: Base-Base interactions energy: -197.216 where: short stacking energy: -80.022 Base-Backbone interact. energy: 0.481 local terms energy: -79.938471 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -17.332 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -244.540037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.540037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.795172 (E_RNA) where: Base-Base interactions energy: -174.080 where: short stacking energy: -63.241 Base-Backbone interact. energy: 1.499 local terms energy: -72.214632 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -7.981 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: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -250.520081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.520081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.548033 (E_RNA) where: Base-Base interactions energy: -181.621 where: short stacking energy: -66.726 Base-Backbone interact. energy: 3.112 local terms energy: -72.039039 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -9.621 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: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -243.745318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.745318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.820461 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -62.493 Base-Backbone interact. energy: -1.068 local terms energy: -69.754313 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -5.713 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: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -224.739490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.739490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.902265 (E_RNA) where: Base-Base interactions energy: -159.885 where: short stacking energy: -59.953 Base-Backbone interact. energy: 1.501 local terms energy: -66.517794 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -12.474 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -163.753067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.753067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.988527 (E_RNA) where: Base-Base interactions energy: -120.808 where: short stacking energy: -43.593 Base-Backbone interact. energy: -0.245 local terms energy: -46.934810 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: 1.003 Dist. restrs. and SS energy: 4.235 (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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -298.678557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.678557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.789634 (E_RNA) where: Base-Base interactions energy: -207.089 where: short stacking energy: -87.440 Base-Backbone interact. energy: -0.808 local terms energy: -90.891950 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -21.405 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -278.599925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.599925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.791114 (E_RNA) where: Base-Base interactions energy: -205.939 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.587 local terms energy: -72.264883 where: bonds (distance) C4'-P energy: -8.034 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -19.463 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: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -267.218916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.218916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.298228 (E_RNA) where: Base-Base interactions energy: -194.712 where: short stacking energy: -74.802 Base-Backbone interact. energy: -0.470 local terms energy: -72.116049 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -11.645 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: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -281.144428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.144428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.205312 (E_RNA) where: Base-Base interactions energy: -202.382 where: short stacking energy: -83.266 Base-Backbone interact. energy: 0.724 local terms energy: -79.546876 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -16.380 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -265.462408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.462408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.559898 (E_RNA) where: Base-Base interactions energy: -184.637 where: short stacking energy: -74.557 Base-Backbone interact. energy: -0.590 local terms energy: -80.332786 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -16.456 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -254.162327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.162327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.162327 (E_RNA) where: Base-Base interactions energy: -184.388 where: short stacking energy: -68.090 Base-Backbone interact. energy: -1.112 local terms energy: -68.661772 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -10.962 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -243.575097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.575097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.960471 (E_RNA) where: Base-Base interactions energy: -176.632 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.031 local terms energy: -67.298440 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -10.595 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -230.764233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.764233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.983015 (E_RNA) where: Base-Base interactions energy: -171.583 where: short stacking energy: -68.594 Base-Backbone interact. energy: 2.562 local terms energy: -61.962518 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -12.925 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: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -216.413157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.413157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.533946 (E_RNA) where: Base-Base interactions energy: -156.571 where: short stacking energy: -62.673 Base-Backbone interact. energy: 0.754 local terms energy: -60.716795 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -7.893 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -197.748124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.748124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.418483 (E_RNA) where: Base-Base interactions energy: -144.110 where: short stacking energy: -60.838 Base-Backbone interact. energy: -0.325 local terms energy: -58.983524 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -280.495034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.495034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.510787 (E_RNA) where: Base-Base interactions energy: -207.038 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.490 local terms energy: -72.982077 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.016 (S_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: 58 Temperature: 0.950000 Total energy: -279.783995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.783995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.989534 (E_RNA) where: Base-Base interactions energy: -195.477 where: short stacking energy: -74.953 Base-Backbone interact. energy: -0.569 local terms energy: -83.943031 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -18.462 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -268.140228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.140228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.323414 (E_RNA) where: Base-Base interactions energy: -190.275 where: short stacking energy: -70.208 Base-Backbone interact. energy: -1.167 local terms energy: -76.880842 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -15.296 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -255.061824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.061824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.217698 (E_RNA) where: Base-Base interactions energy: -181.276 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.070 local terms energy: -73.872452 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -12.415 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -248.866267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.866267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.940207 (E_RNA) where: Base-Base interactions energy: -174.643 where: short stacking energy: -70.880 Base-Backbone interact. energy: 1.025 local terms energy: -75.322298 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -8.402 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: 58 Temperature: 1.150000 Total energy: -266.986587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.986587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.995431 (E_RNA) where: Base-Base interactions energy: -185.720 where: short stacking energy: -71.404 Base-Backbone interact. energy: -0.364 local terms energy: -80.912179 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.009 (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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -228.813519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.813519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.057119 (E_RNA) where: Base-Base interactions energy: -168.018 where: short stacking energy: -60.174 Base-Backbone interact. energy: 0.801 local terms energy: -61.840148 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -7.673 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -239.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.929236 (E_RNA) where: Base-Base interactions energy: -179.513 where: short stacking energy: -64.586 Base-Backbone interact. energy: 1.963 local terms energy: -62.379124 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -7.886 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -184.816688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.816688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.771442 (E_RNA) where: Base-Base interactions energy: -133.187 where: short stacking energy: -58.874 Base-Backbone interact. energy: -0.938 local terms energy: -57.646367 where: bonds (distance) C4'-P energy: -4.417 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 6.955 (S_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: 58 Temperature: 1.350000 Total energy: -219.650167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.650167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.717778 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -57.927 Base-Backbone interact. energy: 0.869 local terms energy: -68.948653 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -7.230 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: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -285.710734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.710734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.752195 (E_RNA) where: Base-Base interactions energy: -201.871 where: short stacking energy: -85.050 Base-Backbone interact. energy: -0.882 local terms energy: -82.999242 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.041 (S_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: 59 Temperature: 0.950000 Total energy: -280.485090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.485090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.605076 (E_RNA) where: Base-Base interactions energy: -195.265 where: short stacking energy: -81.314 Base-Backbone interact. energy: -0.271 local terms energy: -85.069118 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -15.205 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -276.978524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.978524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.036844 (E_RNA) where: Base-Base interactions energy: -191.725 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.079 local terms energy: -85.232712 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -19.875 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: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -260.863083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.863083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.029405 (E_RNA) where: Base-Base interactions energy: -184.050 where: short stacking energy: -72.611 Base-Backbone interact. energy: -1.059 local terms energy: -75.920006 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -12.413 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: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -248.337104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.337104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.627278 (E_RNA) where: Base-Base interactions energy: -181.689 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.709 local terms energy: -66.229806 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -7.716 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -249.759832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.759832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.104356 (E_RNA) where: Base-Base interactions energy: -178.213 where: short stacking energy: -67.167 Base-Backbone interact. energy: -0.798 local terms energy: -71.093140 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -17.033 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -257.311592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.311592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.317720 (E_RNA) where: Base-Base interactions energy: -186.485 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.580 local terms energy: -70.253081 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -10.341 Dist. restrs. and SS energy: 0.006 (S_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: 59 Temperature: 1.250000 Total energy: -238.932500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.932500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.098323 (E_RNA) where: Base-Base interactions energy: -173.910 where: short stacking energy: -65.514 Base-Backbone interact. energy: -0.545 local terms energy: -64.642830 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -9.978 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -188.711519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.711519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.511293 (E_RNA) where: Base-Base interactions energy: -132.481 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.101 local terms energy: -60.929382 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 4.800 (S_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: 59 Temperature: 1.350000 Total energy: -234.765601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.765601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.157594 (E_RNA) where: Base-Base interactions energy: -166.323 where: short stacking energy: -65.540 Base-Backbone interact. energy: 1.205 local terms energy: -70.040529 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -11.935 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -284.342751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.342751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.430299 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.136 local terms energy: -78.169309 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -17.767 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -283.929893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.929893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.931384 (E_RNA) where: Base-Base interactions energy: -199.359 where: short stacking energy: -82.719 Base-Backbone interact. energy: -0.800 local terms energy: -83.772665 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.001 (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: 60 Temperature: 1.000000 Total energy: -262.099392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.099392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.145073 (E_RNA) where: Base-Base interactions energy: -196.041 where: short stacking energy: -73.615 Base-Backbone interact. energy: 1.473 local terms energy: -67.577834 where: bonds (distance) C4'-P energy: -6.522 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -11.140 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -282.575920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.575920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.591560 (E_RNA) where: Base-Base interactions energy: -197.705 where: short stacking energy: -78.671 Base-Backbone interact. energy: -1.708 local terms energy: -83.178507 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.016 (S_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: -250.242054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.242054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.561803 (E_RNA) where: Base-Base interactions energy: -174.054 where: short stacking energy: -61.954 Base-Backbone interact. energy: 0.899 local terms energy: -77.406632 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -13.515 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -250.374723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.374723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.416951 (E_RNA) where: Base-Base interactions energy: -177.912 where: short stacking energy: -71.417 Base-Backbone interact. energy: 3.072 local terms energy: -75.577613 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -12.327 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -244.123630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.123630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.382883 (E_RNA) where: Base-Base interactions energy: -185.801 where: short stacking energy: -68.926 Base-Backbone interact. energy: -0.209 local terms energy: -58.372828 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -6.932 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: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -249.303478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.303478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.569465 (E_RNA) where: Base-Base interactions energy: -170.185 where: short stacking energy: -73.647 Base-Backbone interact. energy: -0.263 local terms energy: -79.121714 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -19.680 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -227.365819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.365819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.667627 (E_RNA) where: Base-Base interactions energy: -163.246 where: short stacking energy: -59.676 Base-Backbone interact. energy: 3.394 local terms energy: -67.815833 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -10.861 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: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -188.687945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.687945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.257610 (E_RNA) where: Base-Base interactions energy: -116.488 where: short stacking energy: -59.083 Base-Backbone interact. energy: -0.507 local terms energy: -78.263375 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 6.570 (S_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: 61 Temperature: 0.900000 Total energy: -290.350930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.350930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.359613 (E_RNA) where: Base-Base interactions energy: -198.498 where: short stacking energy: -81.306 Base-Backbone interact. energy: -0.424 local terms energy: -91.436925 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.009 (S_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: 61 Temperature: 0.950000 Total energy: -264.403024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.403024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.440058 (E_RNA) where: Base-Base interactions energy: -192.442 where: short stacking energy: -67.059 Base-Backbone interact. energy: -1.171 local terms energy: -70.827206 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.037 (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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -275.429812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.429812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.666218 (E_RNA) where: Base-Base interactions energy: -195.191 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.008 local terms energy: -80.467569 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -17.937 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -253.731936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.731936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.821785 (E_RNA) where: Base-Base interactions energy: -182.793 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.265 local terms energy: -70.763823 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -12.403 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -265.473750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.473750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.557051 (E_RNA) where: Base-Base interactions energy: -189.194 where: short stacking energy: -78.204 Base-Backbone interact. energy: -0.353 local terms energy: -76.009724 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -11.938 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -236.908263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.908263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.031027 (E_RNA) where: Base-Base interactions energy: -169.987 where: short stacking energy: -59.816 Base-Backbone interact. energy: -0.554 local terms energy: -66.489524 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -7.466 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -237.266570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.266570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.431719 (E_RNA) where: Base-Base interactions energy: -176.126 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.259 local terms energy: -61.047318 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -7.976 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: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -245.150782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.150782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.196326 (E_RNA) where: Base-Base interactions energy: -179.346 where: short stacking energy: -67.711 Base-Backbone interact. energy: -0.558 local terms energy: -65.292885 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -8.555 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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -238.799779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.799779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.979133 (E_RNA) where: Base-Base interactions energy: -174.639 where: short stacking energy: -73.199 Base-Backbone interact. energy: -1.022 local terms energy: -63.317804 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -10.775 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -183.648600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.648600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.412821 (E_RNA) where: Base-Base interactions energy: -124.767 where: short stacking energy: -59.785 Base-Backbone interact. energy: 5.028 local terms energy: -73.673450 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 9.764 (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: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -292.318543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.318543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.332116 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.153 local terms energy: -87.482677 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.014 (S_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: 62 Temperature: 0.950000 Total energy: -268.655501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.655501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.737985 (E_RNA) where: Base-Base interactions energy: -192.860 where: short stacking energy: -77.782 Base-Backbone interact. energy: -0.900 local terms energy: -74.977827 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -11.400 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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -276.919292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.919292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.018544 (E_RNA) where: Base-Base interactions energy: -192.314 where: short stacking energy: -79.734 Base-Backbone interact. energy: -0.217 local terms energy: -84.487629 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -17.071 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: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -264.611619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.611619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.769161 (E_RNA) where: Base-Base interactions energy: -183.592 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.532 local terms energy: -80.645694 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -13.911 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -251.493227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.493227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.587589 (E_RNA) where: Base-Base interactions energy: -176.253 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.822 local terms energy: -74.512973 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.094 (S_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: 62 Temperature: 1.150000 Total energy: -252.871852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.871852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.922320 (E_RNA) where: Base-Base interactions energy: -184.007 where: short stacking energy: -70.064 Base-Backbone interact. energy: -0.535 local terms energy: -68.379990 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.050 (S_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: 62 Temperature: 1.200000 Total energy: -254.957147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.957147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.999438 (E_RNA) where: Base-Base interactions energy: -181.687 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.379 local terms energy: -72.933523 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -14.264 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: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -241.865187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.865187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.942243 (E_RNA) where: Base-Base interactions energy: -185.649 where: short stacking energy: -69.620 Base-Backbone interact. energy: 0.275 local terms energy: -56.568282 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -6.125 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -7.753 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -191.179453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.179453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.791061 (E_RNA) where: Base-Base interactions energy: -136.896 where: short stacking energy: -50.756 Base-Backbone interact. energy: -1.932 local terms energy: -56.963356 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -4.074 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 4.612 (S_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: 62 Temperature: 1.350000 Total energy: -220.707036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.707036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.552665 (E_RNA) where: Base-Base interactions energy: -154.334 where: short stacking energy: -58.865 Base-Backbone interact. energy: -1.597 local terms energy: -65.621555 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -7.238 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -283.122273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.135435 (E_RNA) where: Base-Base interactions energy: -197.999 where: short stacking energy: -77.831 Base-Backbone interact. energy: -0.111 local terms energy: -85.025604 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -16.274 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: 63 Temperature: 0.950000 Total energy: -286.608776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.608776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.847073 (E_RNA) where: Base-Base interactions energy: -206.432 where: short stacking energy: -81.442 Base-Backbone interact. energy: -0.222 local terms energy: -80.193942 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -16.380 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: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -265.563490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.563490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.637838 (E_RNA) where: Base-Base interactions energy: -196.003 where: short stacking energy: -76.173 Base-Backbone interact. energy: -0.029 local terms energy: -69.606310 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -10.043 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -255.497421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.497421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.752567 (E_RNA) where: Base-Base interactions energy: -178.594 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.458 local terms energy: -76.700738 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -12.718 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -269.532309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.532309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.649653 (E_RNA) where: Base-Base interactions energy: -189.393 where: short stacking energy: -74.452 Base-Backbone interact. energy: -2.186 local terms energy: -78.070322 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -14.493 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -262.663089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.663089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.663089 (E_RNA) where: Base-Base interactions energy: -188.092 where: short stacking energy: -78.804 Base-Backbone interact. energy: -0.730 local terms energy: -73.841383 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -14.831 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -245.557152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.557152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.955142 (E_RNA) where: Base-Base interactions energy: -173.112 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.290 local terms energy: -72.552660 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -9.092 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: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -245.444590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.444590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.475932 (E_RNA) where: Base-Base interactions energy: -174.192 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.529 local terms energy: -70.755238 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -11.200 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: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -178.502022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.502022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.007634 (E_RNA) where: Base-Base interactions energy: -129.842 where: short stacking energy: -52.976 Base-Backbone interact. energy: -0.377 local terms energy: -55.788639 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 7.506 (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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -222.712036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.712036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.224605 (E_RNA) where: Base-Base interactions energy: -159.943 where: short stacking energy: -62.808 Base-Backbone interact. energy: -0.115 local terms energy: -63.166459 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -6.778 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -283.737151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.737151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.764445 (E_RNA) where: Base-Base interactions energy: -201.056 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.093 local terms energy: -82.615332 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.027 (S_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: 64 Temperature: 0.950000 Total energy: -288.424546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.424546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.556246 (E_RNA) where: Base-Base interactions energy: -203.087 where: short stacking energy: -82.901 Base-Backbone interact. energy: -0.303 local terms energy: -85.167004 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -15.849 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -263.250214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.250214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.414596 (E_RNA) where: Base-Base interactions energy: -192.974 where: short stacking energy: -79.771 Base-Backbone interact. energy: 0.046 local terms energy: -70.486760 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -14.859 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -253.626376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.626376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.738109 (E_RNA) where: Base-Base interactions energy: -188.326 where: short stacking energy: -67.823 Base-Backbone interact. energy: -1.008 local terms energy: -64.404674 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -11.653 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -272.206072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.206072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.532316 (E_RNA) where: Base-Base interactions energy: -185.778 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.478 local terms energy: -86.276402 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -16.700 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -251.559270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.559270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.711246 (E_RNA) where: Base-Base interactions energy: -180.140 where: short stacking energy: -70.298 Base-Backbone interact. energy: 0.034 local terms energy: -71.604773 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -10.761 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -244.789087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.789087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.093975 (E_RNA) where: Base-Base interactions energy: -172.220 where: short stacking energy: -59.432 Base-Backbone interact. energy: -0.633 local terms energy: -72.240664 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -10.241 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -242.859871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.859871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.941308 (E_RNA) where: Base-Base interactions energy: -173.934 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.489 local terms energy: -68.518110 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -12.181 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -230.869301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.869301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.093485 (E_RNA) where: Base-Base interactions energy: -173.113 where: short stacking energy: -68.865 Base-Backbone interact. energy: 0.147 local terms energy: -58.127373 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -2.410 tors. eta vs tors. theta energy: -9.518 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: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -170.404348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.404348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.286758 (E_RNA) where: Base-Base interactions energy: -120.994 where: short stacking energy: -49.729 Base-Backbone interact. energy: -0.066 local terms energy: -56.226180 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -10.248 Dist. restrs. and SS energy: 6.882 (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: 65 Temperature: 0.900000 Total energy: -283.955139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.955139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.006316 (E_RNA) where: Base-Base interactions energy: -198.183 where: short stacking energy: -80.465 Base-Backbone interact. energy: -0.354 local terms energy: -85.469256 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -16.863 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -289.701549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.701549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.774508 (E_RNA) where: Base-Base interactions energy: -215.025 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.767 local terms energy: -73.982677 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -12.393 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: 65 Temperature: 1.000000 Total energy: -265.747792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.747792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.909708 (E_RNA) where: Base-Base interactions energy: -191.050 where: short stacking energy: -78.576 Base-Backbone interact. energy: -0.596 local terms energy: -74.263454 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -11.226 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -271.714106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.714106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.714106 (E_RNA) where: Base-Base interactions energy: -195.540 where: short stacking energy: -77.732 Base-Backbone interact. energy: -0.455 local terms energy: -75.719102 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -16.890 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: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -249.316651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.316651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.370805 (E_RNA) where: Base-Base interactions energy: -176.711 where: short stacking energy: -68.589 Base-Backbone interact. energy: -1.021 local terms energy: -71.638450 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -10.581 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -251.343051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.343051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.457094 (E_RNA) where: Base-Base interactions energy: -185.988 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.713 local terms energy: -64.756605 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -10.323 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -241.874593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.874593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.976288 (E_RNA) where: Base-Base interactions energy: -175.304 where: short stacking energy: -71.053 Base-Backbone interact. energy: 1.523 local terms energy: -68.195275 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -10.823 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -237.585085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.585085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.585085 (E_RNA) where: Base-Base interactions energy: -171.896 where: short stacking energy: -64.712 Base-Backbone interact. energy: 0.210 local terms energy: -65.899757 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -10.406 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -233.930303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.044153 (E_RNA) where: Base-Base interactions energy: -171.436 where: short stacking energy: -58.328 Base-Backbone interact. energy: 1.134 local terms energy: -63.741822 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -10.305 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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -186.110906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.110906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.069219 (E_RNA) where: Base-Base interactions energy: -124.607 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.488 local terms energy: -64.974252 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -285.403355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.403355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.445655 (E_RNA) where: Base-Base interactions energy: -208.106 where: short stacking energy: -88.248 Base-Backbone interact. energy: -0.718 local terms energy: -76.621349 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -15.149 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -284.691935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.691935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.704586 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -78.714 Base-Backbone interact. energy: -0.245 local terms energy: -86.456994 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -20.628 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: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -283.953694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.953694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.060888 (E_RNA) where: Base-Base interactions energy: -205.136 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.067 local terms energy: -78.857692 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -15.730 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -253.394139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.394139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.533432 (E_RNA) where: Base-Base interactions energy: -181.932 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.153 local terms energy: -71.448550 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -14.052 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: 66 Temperature: 1.100000 Total energy: -250.850390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.850390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.862013 (E_RNA) where: Base-Base interactions energy: -181.176 where: short stacking energy: -74.061 Base-Backbone interact. energy: -0.016 local terms energy: -69.669876 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -9.610 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -254.070865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.070865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.216555 (E_RNA) where: Base-Base interactions energy: -185.045 where: short stacking energy: -77.656 Base-Backbone interact. energy: -2.645 local terms energy: -66.527344 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -12.657 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -265.502943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.502943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.621574 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -74.986 Base-Backbone interact. energy: -1.211 local terms energy: -79.337150 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -15.355 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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -235.125173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.125173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.220922 (E_RNA) where: Base-Base interactions energy: -175.600 where: short stacking energy: -66.783 Base-Backbone interact. energy: 0.443 local terms energy: -60.064228 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -8.593 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: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -235.262860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.262860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.394228 (E_RNA) where: Base-Base interactions energy: -174.774 where: short stacking energy: -66.632 Base-Backbone interact. energy: 1.174 local terms energy: -61.793794 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -13.167 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -154.803370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.803370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.509575 (E_RNA) where: Base-Base interactions energy: -105.303 where: short stacking energy: -37.910 Base-Backbone interact. energy: 0.096 local terms energy: -58.302558 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 8.706 (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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -287.803295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.803295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.814900 (E_RNA) where: Base-Base interactions energy: -199.565 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.276 local terms energy: -87.973797 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -18.235 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -276.478871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.478871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.677477 (E_RNA) where: Base-Base interactions energy: -198.574 where: short stacking energy: -79.058 Base-Backbone interact. energy: -0.266 local terms energy: -77.836957 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -14.205 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -280.978520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.978520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.978520 (E_RNA) where: Base-Base interactions energy: -195.312 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.329 local terms energy: -85.337746 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -16.691 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -250.446772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.446772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.538263 (E_RNA) where: Base-Base interactions energy: -177.906 where: short stacking energy: -68.361 Base-Backbone interact. energy: -0.361 local terms energy: -72.270763 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -12.496 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: 67 Temperature: 1.100000 Total energy: -249.261341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.261341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.358694 (E_RNA) where: Base-Base interactions energy: -178.026 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.546 local terms energy: -70.786809 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -9.162 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: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -256.989886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.989886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.127567 (E_RNA) where: Base-Base interactions energy: -176.854 where: short stacking energy: -69.451 Base-Backbone interact. energy: 0.350 local terms energy: -80.623709 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -13.993 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -240.537081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.537081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.643911 (E_RNA) where: Base-Base interactions energy: -177.567 where: short stacking energy: -67.379 Base-Backbone interact. energy: 2.132 local terms energy: -65.209440 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -9.064 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: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -247.264237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.264237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.295605 (E_RNA) where: Base-Base interactions energy: -180.548 where: short stacking energy: -65.822 Base-Backbone interact. energy: -0.589 local terms energy: -66.158026 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -11.411 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -220.518411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.518411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.645444 (E_RNA) where: Base-Base interactions energy: -159.377 where: short stacking energy: -53.933 Base-Backbone interact. energy: 0.075 local terms energy: -61.343154 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.127 (S_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: 67 Temperature: 1.350000 Total energy: -152.592858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.592858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.445910 (E_RNA) where: Base-Base interactions energy: -104.074 where: short stacking energy: -47.489 Base-Backbone interact. energy: -1.881 local terms energy: -51.490872 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -292.162775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.162775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.175383 (E_RNA) where: Base-Base interactions energy: -199.582 where: short stacking energy: -81.759 Base-Backbone interact. energy: -1.089 local terms energy: -91.504741 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -16.108 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -281.592323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.592323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.592323 (E_RNA) where: Base-Base interactions energy: -201.846 where: short stacking energy: -84.013 Base-Backbone interact. energy: -0.638 local terms energy: -79.108487 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -15.777 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -266.574064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.574064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.578861 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.499 local terms energy: -74.460349 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -12.488 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -271.985905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.985905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.241148 (E_RNA) where: Base-Base interactions energy: -188.090 where: short stacking energy: -76.139 Base-Backbone interact. energy: 0.194 local terms energy: -84.345228 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -15.579 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -250.173351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.173351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.239809 (E_RNA) where: Base-Base interactions energy: -181.630 where: short stacking energy: -81.751 Base-Backbone interact. energy: 1.804 local terms energy: -70.413301 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -16.946 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -258.205164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.205164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.297261 (E_RNA) where: Base-Base interactions energy: -183.287 where: short stacking energy: -73.633 Base-Backbone interact. energy: -0.528 local terms energy: -74.482065 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -15.042 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -249.963098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.963098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.009812 (E_RNA) where: Base-Base interactions energy: -182.746 where: short stacking energy: -71.659 Base-Backbone interact. energy: -0.631 local terms energy: -66.632680 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -10.936 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -245.319957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.319957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.398524 (E_RNA) where: Base-Base interactions energy: -169.430 where: short stacking energy: -62.864 Base-Backbone interact. energy: -1.800 local terms energy: -74.167698 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -9.525 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -234.532264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.532264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.742683 (E_RNA) where: Base-Base interactions energy: -161.846 where: short stacking energy: -65.365 Base-Backbone interact. energy: 0.875 local terms energy: -73.771099 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -10.523 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -180.701720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.701720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.472518 (E_RNA) where: Base-Base interactions energy: -128.066 where: short stacking energy: -51.405 Base-Backbone interact. energy: 1.020 local terms energy: -67.426155 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 13.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -288.439836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.439836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.439836 (E_RNA) where: Base-Base interactions energy: -203.275 where: short stacking energy: -84.722 Base-Backbone interact. energy: -0.942 local terms energy: -84.222845 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -14.720 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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -262.880547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.880547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.951975 (E_RNA) where: Base-Base interactions energy: -184.446 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.621 local terms energy: -77.885817 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -11.907 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -275.829601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.829601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.881369 (E_RNA) where: Base-Base interactions energy: -191.338 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.130 local terms energy: -84.412545 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -14.969 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: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -248.622251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.622251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.171921 (E_RNA) where: Base-Base interactions energy: -175.658 where: short stacking energy: -73.311 Base-Backbone interact. energy: 1.920 local terms energy: -75.434273 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -14.940 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -267.997802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.997802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.163356 (E_RNA) where: Base-Base interactions energy: -196.872 where: short stacking energy: -75.498 Base-Backbone interact. energy: -0.028 local terms energy: -71.262855 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -14.959 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: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -242.318293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.318293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.505116 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.495 local terms energy: -69.683330 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -7.865 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -256.945817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.945817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.104115 (E_RNA) where: Base-Base interactions energy: -185.538 where: short stacking energy: -72.752 Base-Backbone interact. energy: 1.063 local terms energy: -72.629513 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -15.866 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: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -245.328903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.328903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.404048 (E_RNA) where: Base-Base interactions energy: -175.518 where: short stacking energy: -62.770 Base-Backbone interact. energy: -1.402 local terms energy: -68.483628 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -11.540 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -233.138059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.138059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.472964 (E_RNA) where: Base-Base interactions energy: -164.520 where: short stacking energy: -60.617 Base-Backbone interact. energy: -0.988 local terms energy: -67.964931 where: bonds (distance) C4'-P energy: -7.813 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -8.316 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: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -202.008016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.008016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.456098 (E_RNA) where: Base-Base interactions energy: -141.333 where: short stacking energy: -48.112 Base-Backbone interact. energy: -0.986 local terms energy: -66.136813 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -285.076238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.076238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.163131 (E_RNA) where: Base-Base interactions energy: -204.338 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.062 local terms energy: -80.763580 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -18.470 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -262.157997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.157997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.240432 (E_RNA) where: Base-Base interactions energy: -184.233 where: short stacking energy: -75.972 Base-Backbone interact. energy: -0.037 local terms energy: -77.970363 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -10.171 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: 70 Temperature: 1.000000 Total energy: -260.758724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.758724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.028246 (E_RNA) where: Base-Base interactions energy: -182.342 where: short stacking energy: -78.890 Base-Backbone interact. energy: 0.576 local terms energy: -79.261736 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -14.627 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -264.064184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.064184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.413188 (E_RNA) where: Base-Base interactions energy: -186.875 where: short stacking energy: -80.044 Base-Backbone interact. energy: -0.125 local terms energy: -77.413403 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.349 (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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -269.209372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.209372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.266048 (E_RNA) where: Base-Base interactions energy: -193.595 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.517 local terms energy: -75.153814 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -13.999 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -244.349394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.349394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.807128 (E_RNA) where: Base-Base interactions energy: -172.479 where: short stacking energy: -65.156 Base-Backbone interact. energy: -1.062 local terms energy: -71.266040 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -10.072 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -256.559015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.559015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.772863 (E_RNA) where: Base-Base interactions energy: -183.268 where: short stacking energy: -70.236 Base-Backbone interact. energy: -0.050 local terms energy: -73.455011 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -10.405 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: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -240.026178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.026178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.246669 (E_RNA) where: Base-Base interactions energy: -173.521 where: short stacking energy: -70.080 Base-Backbone interact. energy: -1.121 local terms energy: -65.605220 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -9.120 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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -231.796187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.796187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.141213 (E_RNA) where: Base-Base interactions energy: -179.024 where: short stacking energy: -70.624 Base-Backbone interact. energy: 0.708 local terms energy: -53.825576 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -9.004 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -8.519 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: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -229.512606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.512606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.006675 (E_RNA) where: Base-Base interactions energy: -168.341 where: short stacking energy: -58.546 Base-Backbone interact. energy: -1.409 local terms energy: -60.256573 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -11.307 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -292.088290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.088290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.137930 (E_RNA) where: Base-Base interactions energy: -206.115 where: short stacking energy: -79.273 Base-Backbone interact. energy: 0.075 local terms energy: -86.097753 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.050 (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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -258.541018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.541018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.598429 (E_RNA) where: Base-Base interactions energy: -190.395 where: short stacking energy: -74.231 Base-Backbone interact. energy: 0.751 local terms energy: -68.954419 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -11.331 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -246.499228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.499228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.538252 (E_RNA) where: Base-Base interactions energy: -176.584 where: short stacking energy: -67.539 Base-Backbone interact. energy: -0.650 local terms energy: -69.304126 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -12.854 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -260.612031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.612031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.862809 (E_RNA) where: Base-Base interactions energy: -187.117 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.191 local terms energy: -73.554796 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -8.313 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -19.107 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -256.906132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.906132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.100986 (E_RNA) where: Base-Base interactions energy: -179.296 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.382 local terms energy: -77.422467 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -12.354 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -252.589664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.589664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.816466 (E_RNA) where: Base-Base interactions energy: -184.811 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.312 local terms energy: -67.693635 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -10.604 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: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -235.349511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.349511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.440164 (E_RNA) where: Base-Base interactions energy: -172.617 where: short stacking energy: -65.790 Base-Backbone interact. energy: -1.296 local terms energy: -61.527679 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -5.715 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: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -236.203283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.203283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.309053 (E_RNA) where: Base-Base interactions energy: -163.444 where: short stacking energy: -62.966 Base-Backbone interact. energy: -1.302 local terms energy: -71.563216 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -9.476 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -239.636678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.636678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.677418 (E_RNA) where: Base-Base interactions energy: -167.394 where: short stacking energy: -58.858 Base-Backbone interact. energy: 0.379 local terms energy: -72.662357 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.041 (S_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: 71 Temperature: 1.350000 Total energy: -224.637174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.637174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720462 (E_RNA) where: Base-Base interactions energy: -167.169 where: short stacking energy: -61.948 Base-Backbone interact. energy: -0.433 local terms energy: -57.118592 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -4.311 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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -293.188853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.188853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.369640 (E_RNA) where: Base-Base interactions energy: -208.487 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.403 local terms energy: -84.478796 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -19.326 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: 72 Temperature: 0.950000 Total energy: -263.785099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.785099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.986813 (E_RNA) where: Base-Base interactions energy: -186.596 where: short stacking energy: -78.837 Base-Backbone interact. energy: 0.912 local terms energy: -78.301978 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -13.882 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -265.574055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.574055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.693063 (E_RNA) where: Base-Base interactions energy: -184.912 where: short stacking energy: -77.509 Base-Backbone interact. energy: -0.186 local terms energy: -80.595219 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -12.789 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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -274.300265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.300265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.316004 (E_RNA) where: Base-Base interactions energy: -199.296 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.288 local terms energy: -74.732640 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -14.020 Dist. restrs. and SS energy: 0.016 (S_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: 72 Temperature: 1.100000 Total energy: -267.163185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.163185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.303980 (E_RNA) where: Base-Base interactions energy: -192.091 where: short stacking energy: -77.176 Base-Backbone interact. energy: -0.492 local terms energy: -74.720904 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -13.885 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -252.238584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.238584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.295316 (E_RNA) where: Base-Base interactions energy: -172.423 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.541 local terms energy: -79.330926 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -12.186 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: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -245.109431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.109431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.344270 (E_RNA) where: Base-Base interactions energy: -182.390 where: short stacking energy: -70.745 Base-Backbone interact. energy: 0.373 local terms energy: -63.328006 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -10.020 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -8.756 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -243.216476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.216476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.385419 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -64.680 Base-Backbone interact. energy: 3.859 local terms energy: -65.494050 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -10.615 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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -241.602020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.602020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.766251 (E_RNA) where: Base-Base interactions energy: -183.575 where: short stacking energy: -72.837 Base-Backbone interact. energy: -0.362 local terms energy: -57.829223 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -8.800 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -228.326939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.326939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.449015 (E_RNA) where: Base-Base interactions energy: -167.219 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.006 local terms energy: -61.224199 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -4.339 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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -293.045775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.045775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.186108 (E_RNA) where: Base-Base interactions energy: -200.678 where: short stacking energy: -85.157 Base-Backbone interact. energy: -0.237 local terms energy: -92.270989 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -18.684 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -269.538055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.538055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.568342 (E_RNA) where: Base-Base interactions energy: -189.169 where: short stacking energy: -73.615 Base-Backbone interact. energy: -0.013 local terms energy: -80.386156 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -14.805 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -258.072768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.072768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.145883 (E_RNA) where: Base-Base interactions energy: -188.170 where: short stacking energy: -75.643 Base-Backbone interact. energy: -0.320 local terms energy: -69.655876 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -11.837 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -259.574040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.660785 (E_RNA) where: Base-Base interactions energy: -180.239 where: short stacking energy: -73.997 Base-Backbone interact. energy: 0.385 local terms energy: -79.806786 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -13.410 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -271.580893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.580893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.599873 (E_RNA) where: Base-Base interactions energy: -197.546 where: short stacking energy: -78.984 Base-Backbone interact. energy: 0.149 local terms energy: -74.202653 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -14.656 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -252.077270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.077270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.131623 (E_RNA) where: Base-Base interactions energy: -174.761 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.361 local terms energy: -77.009958 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -11.884 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -253.989458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.989458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.050213 (E_RNA) where: Base-Base interactions energy: -179.397 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.166 local terms energy: -74.487146 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -11.725 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -249.399224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.399224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.455457 (E_RNA) where: Base-Base interactions energy: -185.512 where: short stacking energy: -72.222 Base-Backbone interact. energy: 1.279 local terms energy: -65.222136 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -11.596 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -230.537136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.537136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.615779 (E_RNA) where: Base-Base interactions energy: -168.921 where: short stacking energy: -62.371 Base-Backbone interact. energy: -0.528 local terms energy: -61.167278 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -8.623 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -240.162311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.162311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.162311 (E_RNA) where: Base-Base interactions energy: -177.537 where: short stacking energy: -68.246 Base-Backbone interact. energy: -1.034 local terms energy: -61.591235 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -7.842 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -8.897 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -293.688881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.688881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.695003 (E_RNA) where: Base-Base interactions energy: -206.222 where: short stacking energy: -80.574 Base-Backbone interact. energy: -0.412 local terms energy: -87.061828 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.006 (S_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: 74 Temperature: 0.950000 Total energy: -274.684531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.684531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.708432 (E_RNA) where: Base-Base interactions energy: -190.858 where: short stacking energy: -74.199 Base-Backbone interact. energy: -0.708 local terms energy: -83.142017 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -9.765 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: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -264.100260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.100260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.146584 (E_RNA) where: Base-Base interactions energy: -190.228 where: short stacking energy: -72.544 Base-Backbone interact. energy: -1.030 local terms energy: -72.887994 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -12.794 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -253.344897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.344897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.575273 (E_RNA) where: Base-Base interactions energy: -184.559 where: short stacking energy: -74.049 Base-Backbone interact. energy: 0.124 local terms energy: -69.139919 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -15.720 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -267.493429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.493429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.538914 (E_RNA) where: Base-Base interactions energy: -187.156 where: short stacking energy: -74.995 Base-Backbone interact. energy: -0.479 local terms energy: -79.903630 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -17.291 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -247.540241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.540241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.627840 (E_RNA) where: Base-Base interactions energy: -176.798 where: short stacking energy: -68.473 Base-Backbone interact. energy: -0.240 local terms energy: -70.590297 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -8.911 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -250.633721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.633721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.820408 (E_RNA) where: Base-Base interactions energy: -184.426 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.723 local terms energy: -65.671454 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -11.272 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -237.682261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.682261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.112804 (E_RNA) where: Base-Base interactions energy: -167.371 where: short stacking energy: -66.587 Base-Backbone interact. energy: 0.580 local terms energy: -71.322339 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -11.281 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -235.114086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.114086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.447859 (E_RNA) where: Base-Base interactions energy: -161.880 where: short stacking energy: -62.348 Base-Backbone interact. energy: 0.806 local terms energy: -74.374114 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -13.803 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -225.494641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.494641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.626293 (E_RNA) where: Base-Base interactions energy: -165.760 where: short stacking energy: -67.122 Base-Backbone interact. energy: -0.692 local terms energy: -59.174527 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -7.055 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -290.022344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.022344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.117068 (E_RNA) where: Base-Base interactions energy: -201.704 where: short stacking energy: -80.960 Base-Backbone interact. energy: -1.260 local terms energy: -87.153600 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -17.343 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: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -272.106373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.106373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.129376 (E_RNA) where: Base-Base interactions energy: -199.513 where: short stacking energy: -80.084 Base-Backbone interact. energy: -0.181 local terms energy: -72.435941 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -10.502 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -262.613903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.613903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.636415 (E_RNA) where: Base-Base interactions energy: -185.817 where: short stacking energy: -69.323 Base-Backbone interact. energy: 0.677 local terms energy: -77.495784 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -10.449 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: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -278.723946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.723946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.849886 (E_RNA) where: Base-Base interactions energy: -196.779 where: short stacking energy: -78.416 Base-Backbone interact. energy: -0.371 local terms energy: -81.700005 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -15.862 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -244.127254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.127254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.216761 (E_RNA) where: Base-Base interactions energy: -176.862 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.509 local terms energy: -66.845685 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -11.791 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: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -250.497499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.833597 (E_RNA) where: Base-Base interactions energy: -178.175 where: short stacking energy: -70.686 Base-Backbone interact. energy: 0.469 local terms energy: -73.128193 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -11.027 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: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -249.362799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.362799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.500864 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -72.537 Base-Backbone interact. energy: -0.813 local terms energy: -65.032879 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -9.612 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -238.777279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.923768 (E_RNA) where: Base-Base interactions energy: -171.165 where: short stacking energy: -59.065 Base-Backbone interact. energy: 1.316 local terms energy: -69.075017 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -7.070 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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -244.822439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.822439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.827003 (E_RNA) where: Base-Base interactions energy: -172.879 where: short stacking energy: -69.821 Base-Backbone interact. energy: 0.193 local terms energy: -72.140728 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -12.165 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: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -230.294027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.294027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.373115 (E_RNA) where: Base-Base interactions energy: -169.239 where: short stacking energy: -59.242 Base-Backbone interact. energy: 0.053 local terms energy: -61.187302 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -2.297 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: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -272.653099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.653099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.759409 (E_RNA) where: Base-Base interactions energy: -191.814 where: short stacking energy: -76.301 Base-Backbone interact. energy: -0.357 local terms energy: -80.589186 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -9.834 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: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -288.432014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.432014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.466507 (E_RNA) where: Base-Base interactions energy: -202.444 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.653 local terms energy: -85.369769 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -19.740 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: 76 Temperature: 1.000000 Total energy: -265.247186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.247186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.358797 (E_RNA) where: Base-Base interactions energy: -185.919 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.646 local terms energy: -78.794074 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -14.517 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: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -271.119113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.119113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.312982 (E_RNA) where: Base-Base interactions energy: -186.760 where: short stacking energy: -82.596 Base-Backbone interact. energy: -0.825 local terms energy: -83.728090 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -17.977 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: 76 Temperature: 1.100000 Total energy: -252.720136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.720136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.794852 (E_RNA) where: Base-Base interactions energy: -185.930 where: short stacking energy: -72.971 Base-Backbone interact. energy: -0.665 local terms energy: -66.200264 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -13.192 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: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -245.493991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.493991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.748692 (E_RNA) where: Base-Base interactions energy: -172.460 where: short stacking energy: -67.198 Base-Backbone interact. energy: 1.446 local terms energy: -74.734108 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -12.215 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -244.342771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.342771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.357793 (E_RNA) where: Base-Base interactions energy: -176.170 where: short stacking energy: -72.109 Base-Backbone interact. energy: 2.816 local terms energy: -71.003899 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.015 (S_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: 76 Temperature: 1.250000 Total energy: -234.489036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.489036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.842377 (E_RNA) where: Base-Base interactions energy: -168.394 where: short stacking energy: -65.325 Base-Backbone interact. energy: 0.925 local terms energy: -67.373467 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -11.959 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -236.439057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.439057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.788336 (E_RNA) where: Base-Base interactions energy: -172.418 where: short stacking energy: -69.260 Base-Backbone interact. energy: -0.612 local terms energy: -63.758512 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.349 (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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -229.481366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.481366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.720705 (E_RNA) where: Base-Base interactions energy: -165.015 where: short stacking energy: -62.025 Base-Backbone interact. energy: -0.058 local terms energy: -64.647378 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -7.568 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -279.220197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.220197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.242272 (E_RNA) where: Base-Base interactions energy: -192.884 where: short stacking energy: -72.292 Base-Backbone interact. energy: -0.502 local terms energy: -85.855557 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -15.080 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -270.154052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.154052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.222000 (E_RNA) where: Base-Base interactions energy: -185.313 where: short stacking energy: -74.453 Base-Backbone interact. energy: -1.827 local terms energy: -83.082947 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -11.093 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -290.960258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.960258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.000166 (E_RNA) where: Base-Base interactions energy: -208.674 where: short stacking energy: -90.600 Base-Backbone interact. energy: 0.433 local terms energy: -82.759711 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -18.189 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: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -272.203912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.203912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.233493 (E_RNA) where: Base-Base interactions energy: -193.215 where: short stacking energy: -76.813 Base-Backbone interact. energy: -0.304 local terms energy: -78.714215 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -17.630 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: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -251.448805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.448805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.734505 (E_RNA) where: Base-Base interactions energy: -174.374 where: short stacking energy: -70.740 Base-Backbone interact. energy: 0.244 local terms energy: -77.604414 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -13.975 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -241.421880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.421880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.461599 (E_RNA) where: Base-Base interactions energy: -174.635 where: short stacking energy: -69.270 Base-Backbone interact. energy: -0.413 local terms energy: -66.414325 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -11.533 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: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -236.344306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.344306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.383088 (E_RNA) where: Base-Base interactions energy: -171.079 where: short stacking energy: -62.128 Base-Backbone interact. energy: 0.944 local terms energy: -66.248219 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -10.054 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: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -240.052613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.052613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.315668 (E_RNA) where: Base-Base interactions energy: -173.568 where: short stacking energy: -66.615 Base-Backbone interact. energy: 0.242 local terms energy: -66.990114 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -8.477 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -227.465832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.465832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.558608 (E_RNA) where: Base-Base interactions energy: -179.246 where: short stacking energy: -66.382 Base-Backbone interact. energy: -0.777 local terms energy: -47.536066 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -1.937 tors. eta vs tors. theta energy: -4.717 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -226.527003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.527003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.110118 (E_RNA) where: Base-Base interactions energy: -165.801 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.190 local terms energy: -61.118863 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -1.746 tors. eta vs tors. theta energy: -12.296 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -294.793538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.793538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.807940 (E_RNA) where: Base-Base interactions energy: -209.513 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.017 local terms energy: -85.278018 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.014 (S_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: 78 Temperature: 0.950000 Total energy: -273.186757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.186757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.435276 (E_RNA) where: Base-Base interactions energy: -197.752 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.391 local terms energy: -75.292061 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -12.812 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: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -276.290647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.290647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.290647 (E_RNA) where: Base-Base interactions energy: -200.636 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.974 local terms energy: -74.680527 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -20.008 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: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -275.081085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.081085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.191232 (E_RNA) where: Base-Base interactions energy: -191.151 where: short stacking energy: -69.450 Base-Backbone interact. energy: -0.197 local terms energy: -83.842618 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -18.579 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: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -255.381306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.381306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.543408 (E_RNA) where: Base-Base interactions energy: -188.070 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.414 local terms energy: -67.059673 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -8.230 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -253.171336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.171336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.400961 (E_RNA) where: Base-Base interactions energy: -173.238 where: short stacking energy: -66.926 Base-Backbone interact. energy: -1.096 local terms energy: -79.067235 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -14.801 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -244.358028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.358028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.537365 (E_RNA) where: Base-Base interactions energy: -173.529 where: short stacking energy: -65.038 Base-Backbone interact. energy: -0.392 local terms energy: -70.616209 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -13.512 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -245.842752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.842752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.945036 (E_RNA) where: Base-Base interactions energy: -175.746 where: short stacking energy: -62.350 Base-Backbone interact. energy: -1.179 local terms energy: -69.020108 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -9.533 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: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -234.660542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.660542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.723651 (E_RNA) where: Base-Base interactions energy: -169.773 where: short stacking energy: -62.503 Base-Backbone interact. energy: -0.109 local terms energy: -64.842357 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -10.562 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -228.661564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.661564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.850626 (E_RNA) where: Base-Base interactions energy: -171.552 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.949 local terms energy: -56.349469 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -5.867 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: 79 Temperature: 0.900000 Total energy: -293.747321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.747321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.957431 (E_RNA) where: Base-Base interactions energy: -206.796 where: short stacking energy: -85.680 Base-Backbone interact. energy: -0.997 local terms energy: -86.164600 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -18.564 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -276.604525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.604525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.608540 (E_RNA) where: Base-Base interactions energy: -199.308 where: short stacking energy: -74.105 Base-Backbone interact. energy: -0.598 local terms energy: -76.703100 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -13.023 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -283.562646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.562646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.603254 (E_RNA) where: Base-Base interactions energy: -202.998 where: short stacking energy: -81.175 Base-Backbone interact. energy: 0.233 local terms energy: -80.837573 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.041 (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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -257.860382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.860382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.963042 (E_RNA) where: Base-Base interactions energy: -186.704 where: short stacking energy: -75.483 Base-Backbone interact. energy: 1.521 local terms energy: -72.779621 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.103 (S_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: 79 Temperature: 1.100000 Total energy: -265.794221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.794221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.957360 (E_RNA) where: Base-Base interactions energy: -192.805 where: short stacking energy: -77.238 Base-Backbone interact. energy: -0.852 local terms energy: -72.300865 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -15.908 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -244.079289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.079289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.209167 (E_RNA) where: Base-Base interactions energy: -168.339 where: short stacking energy: -66.022 Base-Backbone interact. energy: -1.200 local terms energy: -74.669470 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -10.438 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -236.807565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.807565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.002107 (E_RNA) where: Base-Base interactions energy: -172.709 where: short stacking energy: -68.796 Base-Backbone interact. energy: -1.520 local terms energy: -62.773332 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -13.045 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -233.509075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.509075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.728276 (E_RNA) where: Base-Base interactions energy: -169.702 where: short stacking energy: -71.901 Base-Backbone interact. energy: -0.323 local terms energy: -63.703553 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -14.133 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -235.193042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.193042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.485482 (E_RNA) where: Base-Base interactions energy: -170.057 where: short stacking energy: -69.205 Base-Backbone interact. energy: -0.811 local terms energy: -64.618176 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -10.259 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -245.477054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.477054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.515756 (E_RNA) where: Base-Base interactions energy: -170.436 where: short stacking energy: -70.061 Base-Backbone interact. energy: -0.815 local terms energy: -74.264401 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -10.338 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -283.262124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.262124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.294321 (E_RNA) where: Base-Base interactions energy: -206.821 where: short stacking energy: -82.755 Base-Backbone interact. energy: 1.940 local terms energy: -78.413332 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -14.901 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -287.199285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.199285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.199285 (E_RNA) where: Base-Base interactions energy: -196.118 where: short stacking energy: -83.052 Base-Backbone interact. energy: -1.180 local terms energy: -89.901287 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -18.632 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -279.199142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.199142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.229766 (E_RNA) where: Base-Base interactions energy: -202.134 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.058 local terms energy: -77.038543 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -20.090 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: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -257.415228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.415228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.517040 (E_RNA) where: Base-Base interactions energy: -186.714 where: short stacking energy: -76.858 Base-Backbone interact. energy: 0.059 local terms energy: -70.861651 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -9.413 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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -271.638007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.638007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.694063 (E_RNA) where: Base-Base interactions energy: -188.959 where: short stacking energy: -76.811 Base-Backbone interact. energy: -0.342 local terms energy: -82.392707 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -20.422 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -241.651153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.651153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.874377 (E_RNA) where: Base-Base interactions energy: -178.392 where: short stacking energy: -68.749 Base-Backbone interact. energy: -0.238 local terms energy: -63.244564 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -9.857 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: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -244.921795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.921795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.077718 (E_RNA) where: Base-Base interactions energy: -184.226 where: short stacking energy: -69.130 Base-Backbone interact. energy: -0.287 local terms energy: -60.564360 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -9.360 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -12.186 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -231.369148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.369148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.606182 (E_RNA) where: Base-Base interactions energy: -162.873 where: short stacking energy: -60.543 Base-Backbone interact. energy: -1.057 local terms energy: -67.676975 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -9.553 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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -232.329616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.329616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.415096 (E_RNA) where: Base-Base interactions energy: -176.702 where: short stacking energy: -67.870 Base-Backbone interact. energy: 2.540 local terms energy: -58.253151 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -6.865 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -228.440503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.440503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.624641 (E_RNA) where: Base-Base interactions energy: -164.920 where: short stacking energy: -63.678 Base-Backbone interact. energy: 0.696 local terms energy: -64.400851 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -8.908 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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -278.108854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.108854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.155704 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.832 local terms energy: -82.016724 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -12.706 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: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -280.068324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.068324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.092855 (E_RNA) where: Base-Base interactions energy: -193.655 where: short stacking energy: -77.035 Base-Backbone interact. energy: 0.411 local terms energy: -86.848564 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.025 (S_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: 81 Temperature: 1.000000 Total energy: -276.031247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.031247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.055480 (E_RNA) where: Base-Base interactions energy: -191.429 where: short stacking energy: -76.059 Base-Backbone interact. energy: -0.065 local terms energy: -84.561394 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -19.114 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: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -272.295432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.295432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.324661 (E_RNA) where: Base-Base interactions energy: -196.385 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.419 local terms energy: -75.520453 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -16.135 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -245.654868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.654868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.716609 (E_RNA) where: Base-Base interactions energy: -177.458 where: short stacking energy: -61.281 Base-Backbone interact. energy: 3.068 local terms energy: -71.326604 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -6.351 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -252.447901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.447901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.544869 (E_RNA) where: Base-Base interactions energy: -178.614 where: short stacking energy: -70.724 Base-Backbone interact. energy: -0.496 local terms energy: -73.434667 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -12.322 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -237.258450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.258450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.405851 (E_RNA) where: Base-Base interactions energy: -167.078 where: short stacking energy: -61.893 Base-Backbone interact. energy: 0.097 local terms energy: -70.425216 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -9.506 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -230.816257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.816257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.065060 (E_RNA) where: Base-Base interactions energy: -163.023 where: short stacking energy: -60.124 Base-Backbone interact. energy: -0.878 local terms energy: -67.163800 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -9.120 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: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -233.880526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.880526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.926542 (E_RNA) where: Base-Base interactions energy: -173.868 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.518 local terms energy: -59.540991 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -7.002 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -232.691169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.691169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.874513 (E_RNA) where: Base-Base interactions energy: -170.865 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.494 local terms energy: -61.515477 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -7.845 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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -287.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.518980 (E_RNA) where: Base-Base interactions energy: -197.692 where: short stacking energy: -80.787 Base-Backbone interact. energy: 0.072 local terms energy: -89.899235 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.050 (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: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -272.941986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.941986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.119844 (E_RNA) where: Base-Base interactions energy: -197.741 where: short stacking energy: -78.827 Base-Backbone interact. energy: -0.314 local terms energy: -75.065326 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -10.785 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -283.678903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.678903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.678903 (E_RNA) where: Base-Base interactions energy: -204.623 where: short stacking energy: -84.050 Base-Backbone interact. energy: -0.043 local terms energy: -79.012948 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -18.065 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -255.518438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.518438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.518438 (E_RNA) where: Base-Base interactions energy: -174.132 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.337 local terms energy: -81.050136 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -14.619 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -245.062684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.062684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.177140 (E_RNA) where: Base-Base interactions energy: -174.093 where: short stacking energy: -67.240 Base-Backbone interact. energy: -0.114 local terms energy: -70.970346 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -9.213 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -252.060606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.060606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.165038 (E_RNA) where: Base-Base interactions energy: -181.360 where: short stacking energy: -72.448 Base-Backbone interact. energy: -0.164 local terms energy: -70.640925 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -12.124 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -238.554125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.554125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.600154 (E_RNA) where: Base-Base interactions energy: -174.974 where: short stacking energy: -66.009 Base-Backbone interact. energy: -0.244 local terms energy: -63.382323 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -11.511 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -228.442203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.442203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.445525 (E_RNA) where: Base-Base interactions energy: -176.553 where: short stacking energy: -62.170 Base-Backbone interact. energy: 0.339 local terms energy: -52.231708 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.003 (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: 82 Temperature: 1.300000 Total energy: -243.259697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.259697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.468373 (E_RNA) where: Base-Base interactions energy: -180.428 where: short stacking energy: -70.614 Base-Backbone interact. energy: 6.115 local terms energy: -69.155284 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -8.024 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -218.591436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.591436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.654137 (E_RNA) where: Base-Base interactions energy: -158.393 where: short stacking energy: -59.916 Base-Backbone interact. energy: -1.552 local terms energy: -58.708641 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -4.820 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -286.900075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.900075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.040745 (E_RNA) where: Base-Base interactions energy: -195.140 where: short stacking energy: -85.292 Base-Backbone interact. energy: -0.249 local terms energy: -91.652072 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -21.333 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -285.070403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.070403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.123708 (E_RNA) where: Base-Base interactions energy: -202.903 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.125 local terms energy: -82.095251 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -17.302 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: 83 Temperature: 1.000000 Total energy: -272.716460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.716460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.737250 (E_RNA) where: Base-Base interactions energy: -191.578 where: short stacking energy: -76.245 Base-Backbone interact. energy: -0.450 local terms energy: -80.709235 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -11.975 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: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -260.105317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.105317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.200898 (E_RNA) where: Base-Base interactions energy: -191.618 where: short stacking energy: -71.358 Base-Backbone interact. energy: 3.053 local terms energy: -71.636405 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -11.774 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -262.970723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.970723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.979745 (E_RNA) where: Base-Base interactions energy: -183.401 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.784 local terms energy: -78.794315 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.009 (S_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: 83 Temperature: 1.150000 Total energy: -239.425426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.425426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.434679 (E_RNA) where: Base-Base interactions energy: -175.650 where: short stacking energy: -60.528 Base-Backbone interact. energy: -0.357 local terms energy: -63.427944 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.009 (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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -258.315118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.315118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.367057 (E_RNA) where: Base-Base interactions energy: -182.652 where: short stacking energy: -68.775 Base-Backbone interact. energy: -0.046 local terms energy: -75.669139 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -8.012 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -240.880290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.880290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.345110 (E_RNA) where: Base-Base interactions energy: -176.987 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.690 local terms energy: -63.667856 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -8.736 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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -226.338878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.338878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.454671 (E_RNA) where: Base-Base interactions energy: -169.303 where: short stacking energy: -62.246 Base-Backbone interact. energy: 2.135 local terms energy: -59.287124 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -7.941 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -237.312440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.312440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.540908 (E_RNA) where: Base-Base interactions energy: -176.980 where: short stacking energy: -65.070 Base-Backbone interact. energy: -1.334 local terms energy: -59.226782 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -10.046 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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -289.956251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.956251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.210922 (E_RNA) where: Base-Base interactions energy: -197.424 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.228 local terms energy: -92.559094 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -18.720 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -280.977106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.977106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.084828 (E_RNA) where: Base-Base interactions energy: -194.458 where: short stacking energy: -78.590 Base-Backbone interact. energy: -0.353 local terms energy: -86.273503 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -16.206 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -258.334977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.334977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.369470 (E_RNA) where: Base-Base interactions energy: -182.862 where: short stacking energy: -67.961 Base-Backbone interact. energy: -1.225 local terms energy: -74.282011 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -9.557 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: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -258.628509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.628509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.648646 (E_RNA) where: Base-Base interactions energy: -180.205 where: short stacking energy: -68.762 Base-Backbone interact. energy: 0.137 local terms energy: -78.581016 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -10.798 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -255.266159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.266159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.488273 (E_RNA) where: Base-Base interactions energy: -179.511 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.396 local terms energy: -75.581987 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -12.508 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -270.255108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.255108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.258107 (E_RNA) where: Base-Base interactions energy: -197.785 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.102 local terms energy: -72.371258 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.003 (S_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: 84 Temperature: 1.200000 Total energy: -259.487905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.487905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.606013 (E_RNA) where: Base-Base interactions energy: -180.025 where: short stacking energy: -70.570 Base-Backbone interact. energy: -1.472 local terms energy: -78.108222 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -12.879 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -250.156131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.156131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.328829 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.106 local terms energy: -76.625937 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -9.737 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -228.448438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.448438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.788444 (E_RNA) where: Base-Base interactions energy: -168.419 where: short stacking energy: -59.386 Base-Backbone interact. energy: 0.479 local terms energy: -60.847900 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -6.687 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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -221.045922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.045922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.147461 (E_RNA) where: Base-Base interactions energy: -163.256 where: short stacking energy: -61.646 Base-Backbone interact. energy: -0.577 local terms energy: -57.314404 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -9.339 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -301.566025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.630377 (E_RNA) where: Base-Base interactions energy: -218.096 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.417 local terms energy: -83.117438 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -17.344 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: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -281.442588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.442588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.561722 (E_RNA) where: Base-Base interactions energy: -197.578 where: short stacking energy: -79.469 Base-Backbone interact. energy: -0.201 local terms energy: -83.782731 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -15.887 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -264.397603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.397603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.442446 (E_RNA) where: Base-Base interactions energy: -187.236 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.161 local terms energy: -77.045509 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -13.152 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -259.235149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.235149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.379614 (E_RNA) where: Base-Base interactions energy: -185.360 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.654 local terms energy: -73.365793 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -11.477 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -249.797957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.797957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.810715 (E_RNA) where: Base-Base interactions energy: -183.018 where: short stacking energy: -74.132 Base-Backbone interact. energy: -0.456 local terms energy: -66.336712 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -13.897 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -250.438034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.438034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.581936 (E_RNA) where: Base-Base interactions energy: -181.340 where: short stacking energy: -63.529 Base-Backbone interact. energy: -0.441 local terms energy: -68.800691 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -9.702 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -255.374724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.374724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.394616 (E_RNA) where: Base-Base interactions energy: -187.149 where: short stacking energy: -74.183 Base-Backbone interact. energy: 2.381 local terms energy: -70.627228 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -16.084 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: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -259.606531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.606531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.670206 (E_RNA) where: Base-Base interactions energy: -186.425 where: short stacking energy: -76.024 Base-Backbone interact. energy: -0.116 local terms energy: -73.129009 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -17.158 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -222.840896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.840896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.264288 (E_RNA) where: Base-Base interactions energy: -154.853 where: short stacking energy: -55.830 Base-Backbone interact. energy: -0.443 local terms energy: -67.967960 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -6.539 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -224.236574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.236574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.352471 (E_RNA) where: Base-Base interactions energy: -162.078 where: short stacking energy: -57.039 Base-Backbone interact. energy: 0.451 local terms energy: -62.724980 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -10.238 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -6.388 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: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -293.436602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.436602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.490895 (E_RNA) where: Base-Base interactions energy: -208.080 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.162 local terms energy: -85.247963 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -17.655 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -290.780512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.780512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.851488 (E_RNA) where: Base-Base interactions energy: -209.060 where: short stacking energy: -87.932 Base-Backbone interact. energy: -0.041 local terms energy: -81.749991 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -17.336 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -261.408649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.408649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.452070 (E_RNA) where: Base-Base interactions energy: -187.773 where: short stacking energy: -71.959 Base-Backbone interact. energy: 1.320 local terms energy: -74.999093 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -13.297 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -260.930052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.930052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.948012 (E_RNA) where: Base-Base interactions energy: -181.319 where: short stacking energy: -71.781 Base-Backbone interact. energy: -0.838 local terms energy: -78.790804 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -11.009 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -255.326651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.326651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.767656 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -75.348 Base-Backbone interact. energy: -0.291 local terms energy: -73.779448 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -11.120 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -242.952105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.952105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.967064 (E_RNA) where: Base-Base interactions energy: -167.174 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.267 local terms energy: -75.526123 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.015 (S_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: 86 Temperature: 1.200000 Total energy: -266.073173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.073173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.137544 (E_RNA) where: Base-Base interactions energy: -188.666 where: short stacking energy: -75.251 Base-Backbone interact. energy: -1.139 local terms energy: -76.332866 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -13.518 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -246.874254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.874254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.072262 (E_RNA) where: Base-Base interactions energy: -182.598 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.620 local terms energy: -63.855014 where: bonds (distance) C4'-P energy: -7.709 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -10.651 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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -237.882259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.882259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.967292 (E_RNA) where: Base-Base interactions energy: -177.126 where: short stacking energy: -69.104 Base-Backbone interact. energy: 7.350 local terms energy: -68.191770 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -9.246 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -222.515368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.515368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.905382 (E_RNA) where: Base-Base interactions energy: -159.024 where: short stacking energy: -60.880 Base-Backbone interact. energy: 0.020 local terms energy: -63.901105 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -11.350 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: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -292.446548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.446548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.504594 (E_RNA) where: Base-Base interactions energy: -206.558 where: short stacking energy: -86.844 Base-Backbone interact. energy: 1.434 local terms energy: -87.381251 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -21.464 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: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -263.571479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.571479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.746107 (E_RNA) where: Base-Base interactions energy: -181.507 where: short stacking energy: -69.116 Base-Backbone interact. energy: -0.931 local terms energy: -81.308333 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -9.700 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: 87 Temperature: 1.000000 Total energy: -281.927882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.927882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.230622 (E_RNA) where: Base-Base interactions energy: -197.973 where: short stacking energy: -89.602 Base-Backbone interact. energy: -0.213 local terms energy: -84.044216 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -19.250 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -253.039777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.039777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.105780 (E_RNA) where: Base-Base interactions energy: -191.482 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.670 local terms energy: -60.953797 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -10.170 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -246.874443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.874443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.892688 (E_RNA) where: Base-Base interactions energy: -176.382 where: short stacking energy: -63.729 Base-Backbone interact. energy: -0.854 local terms energy: -69.656020 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -7.621 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -267.063446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.063446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.227444 (E_RNA) where: Base-Base interactions energy: -188.699 where: short stacking energy: -74.170 Base-Backbone interact. energy: -0.267 local terms energy: -78.261758 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -16.970 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -238.249084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.249084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.055011 (E_RNA) where: Base-Base interactions energy: -181.138 where: short stacking energy: -72.119 Base-Backbone interact. energy: 4.064 local terms energy: -61.981941 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -8.128 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -232.167198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.167198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.176128 (E_RNA) where: Base-Base interactions energy: -163.296 where: short stacking energy: -57.699 Base-Backbone interact. energy: -0.996 local terms energy: -67.883654 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.009 (S_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: 87 Temperature: 1.300000 Total energy: -242.401138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.401138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.401138 (E_RNA) where: Base-Base interactions energy: -168.823 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.400 local terms energy: -73.178806 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -11.986 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -224.049735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.049735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.142595 (E_RNA) where: Base-Base interactions energy: -171.155 where: short stacking energy: -66.063 Base-Backbone interact. energy: 2.703 local terms energy: -55.690863 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -7.430 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: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -292.488669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.488669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.600087 (E_RNA) where: Base-Base interactions energy: -209.105 where: short stacking energy: -89.824 Base-Backbone interact. energy: 0.274 local terms energy: -83.768663 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -20.992 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: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -267.615203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.615203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.754208 (E_RNA) where: Base-Base interactions energy: -185.732 where: short stacking energy: -66.881 Base-Backbone interact. energy: 2.663 local terms energy: -84.685636 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -12.894 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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -283.722365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.722365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.767899 (E_RNA) where: Base-Base interactions energy: -195.385 where: short stacking energy: -84.381 Base-Backbone interact. energy: -0.252 local terms energy: -88.131693 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -20.723 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -259.559411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.559411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.635209 (E_RNA) where: Base-Base interactions energy: -191.910 where: short stacking energy: -69.330 Base-Backbone interact. energy: 0.909 local terms energy: -68.633663 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.076 (S_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: 88 Temperature: 1.100000 Total energy: -266.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.342762 (E_RNA) where: Base-Base interactions energy: -184.659 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.488 local terms energy: -81.195652 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -12.016 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -241.033295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.033295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.511058 (E_RNA) where: Base-Base interactions energy: -170.486 where: short stacking energy: -64.311 Base-Backbone interact. energy: 0.440 local terms energy: -71.465376 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -6.581 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: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -239.590879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.590879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.738517 (E_RNA) where: Base-Base interactions energy: -169.431 where: short stacking energy: -66.924 Base-Backbone interact. energy: 1.791 local terms energy: -72.097786 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -13.522 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: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -234.161909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.161909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.280257 (E_RNA) where: Base-Base interactions energy: -159.044 where: short stacking energy: -57.633 Base-Backbone interact. energy: 1.536 local terms energy: -76.772952 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -6.617 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -231.511675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.511675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.537620 (E_RNA) where: Base-Base interactions energy: -168.665 where: short stacking energy: -62.321 Base-Backbone interact. energy: 0.765 local terms energy: -63.637641 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -8.379 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: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -239.837483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.837483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.936076 (E_RNA) where: Base-Base interactions energy: -173.828 where: short stacking energy: -67.595 Base-Backbone interact. energy: -0.313 local terms energy: -65.794633 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -11.367 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: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -303.546933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.546933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.546933 (E_RNA) where: Base-Base interactions energy: -213.630 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.673 local terms energy: -89.243756 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -17.742 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: 89 Temperature: 0.950000 Total energy: -287.994887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.994887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.994887 (E_RNA) where: Base-Base interactions energy: -204.316 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.384 local terms energy: -83.294761 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -17.868 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -265.337589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.337589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.353150 (E_RNA) where: Base-Base interactions energy: -192.945 where: short stacking energy: -69.821 Base-Backbone interact. energy: -0.211 local terms energy: -72.197564 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.016 (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: 89 Temperature: 1.050000 Total energy: -279.232339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.232339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.257431 (E_RNA) where: Base-Base interactions energy: -193.181 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.753 local terms energy: -85.323493 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.025 (S_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: 89 Temperature: 1.100000 Total energy: -253.284342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.284342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.317331 (E_RNA) where: Base-Base interactions energy: -179.286 where: short stacking energy: -74.352 Base-Backbone interact. energy: -0.779 local terms energy: -73.252051 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -12.259 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: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -248.453856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.453856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.503018 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -65.679 Base-Backbone interact. energy: -0.400 local terms energy: -71.431067 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.049 (S_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: 89 Temperature: 1.200000 Total energy: -244.616169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.616169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.695990 (E_RNA) where: Base-Base interactions energy: -175.010 where: short stacking energy: -70.980 Base-Backbone interact. energy: -2.408 local terms energy: -67.277806 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -13.599 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -244.702124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.702124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.721069 (E_RNA) where: Base-Base interactions energy: -178.230 where: short stacking energy: -73.458 Base-Backbone interact. energy: 0.479 local terms energy: -66.970627 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -13.301 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: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -232.580957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.580957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.677681 (E_RNA) where: Base-Base interactions energy: -167.763 where: short stacking energy: -61.449 Base-Backbone interact. energy: 2.377 local terms energy: -67.291665 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -11.709 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -249.267414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.267414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.352042 (E_RNA) where: Base-Base interactions energy: -179.218 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.424 local terms energy: -69.709961 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -10.730 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -273.823364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.823364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.871717 (E_RNA) where: Base-Base interactions energy: -199.097 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.276 local terms energy: -74.498626 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -12.809 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -287.228100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.228100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.324585 (E_RNA) where: Base-Base interactions energy: -201.372 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.187 local terms energy: -85.765404 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -16.667 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -288.419068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.419068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.501582 (E_RNA) where: Base-Base interactions energy: -197.840 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.811 local terms energy: -89.850858 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -20.758 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: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -268.934250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.934250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.957052 (E_RNA) where: Base-Base interactions energy: -192.245 where: short stacking energy: -71.123 Base-Backbone interact. energy: -0.290 local terms energy: -76.422690 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -13.951 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -257.078939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.078939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.393407 (E_RNA) where: Base-Base interactions energy: -182.344 where: short stacking energy: -70.806 Base-Backbone interact. energy: -1.202 local terms energy: -73.847554 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -12.866 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -254.761712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.951488 (E_RNA) where: Base-Base interactions energy: -184.128 where: short stacking energy: -68.498 Base-Backbone interact. energy: 1.373 local terms energy: -72.196542 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -12.736 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -241.545799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.545799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.608265 (E_RNA) where: Base-Base interactions energy: -181.004 where: short stacking energy: -69.964 Base-Backbone interact. energy: 3.246 local terms energy: -63.850003 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -8.181 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -240.147360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.147360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.268788 (E_RNA) where: Base-Base interactions energy: -172.474 where: short stacking energy: -71.149 Base-Backbone interact. energy: -1.407 local terms energy: -66.388431 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -12.336 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -251.000276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.000276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.089928 (E_RNA) where: Base-Base interactions energy: -181.069 where: short stacking energy: -70.711 Base-Backbone interact. energy: -0.398 local terms energy: -69.623714 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -10.575 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -225.180374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.180374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.255587 (E_RNA) where: Base-Base interactions energy: -161.451 where: short stacking energy: -57.979 Base-Backbone interact. energy: -0.644 local terms energy: -63.160668 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -11.551 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: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -285.951225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.951225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.012477 (E_RNA) where: Base-Base interactions energy: -201.256 where: short stacking energy: -79.982 Base-Backbone interact. energy: -0.123 local terms energy: -84.633619 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -16.950 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -290.144364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.144364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.250569 (E_RNA) where: Base-Base interactions energy: -207.653 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.068 local terms energy: -82.530213 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -21.356 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: 91 Temperature: 1.000000 Total energy: -290.178412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.178412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.186783 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.373 local terms energy: -80.963489 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -20.509 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -257.080216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.080216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.468014 (E_RNA) where: Base-Base interactions energy: -187.766 where: short stacking energy: -70.424 Base-Backbone interact. energy: 0.920 local terms energy: -70.622048 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -6.923 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -254.809456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.809456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.939751 (E_RNA) where: Base-Base interactions energy: -192.474 where: short stacking energy: -70.523 Base-Backbone interact. energy: -0.561 local terms energy: -61.905377 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -10.370 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -252.624068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.624068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.656022 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -67.327 Base-Backbone interact. energy: 6.350 local terms energy: -71.131915 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -11.605 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -246.730836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.730836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.772318 (E_RNA) where: Base-Base interactions energy: -186.411 where: short stacking energy: -68.382 Base-Backbone interact. energy: 1.273 local terms energy: -61.634395 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.041 (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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -243.326641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.326641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.474732 (E_RNA) where: Base-Base interactions energy: -174.263 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.294 local terms energy: -68.917480 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -9.375 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -242.918128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.372169 (E_RNA) where: Base-Base interactions energy: -177.240 where: short stacking energy: -72.178 Base-Backbone interact. energy: 0.233 local terms energy: -66.365202 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -12.586 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -221.728090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.728090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.766691 (E_RNA) where: Base-Base interactions energy: -161.959 where: short stacking energy: -65.347 Base-Backbone interact. energy: -1.052 local terms energy: -58.755432 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -8.460 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -294.627965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.627965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.724750 (E_RNA) where: Base-Base interactions energy: -208.303 where: short stacking energy: -87.944 Base-Backbone interact. energy: -0.656 local terms energy: -85.765706 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -19.978 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -277.727331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.727331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.738934 (E_RNA) where: Base-Base interactions energy: -196.932 where: short stacking energy: -77.063 Base-Backbone interact. energy: -0.420 local terms energy: -80.387439 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -12.727 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -284.721378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.721378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.805383 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.884 local terms energy: -85.743232 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -20.901 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -253.531102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.531102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.621897 (E_RNA) where: Base-Base interactions energy: -177.782 where: short stacking energy: -66.462 Base-Backbone interact. energy: -0.207 local terms energy: -75.633018 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -8.900 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -254.334243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.334243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.381049 (E_RNA) where: Base-Base interactions energy: -189.246 where: short stacking energy: -67.808 Base-Backbone interact. energy: -2.613 local terms energy: -62.522676 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -10.500 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -10.016 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -239.286822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.286822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.516500 (E_RNA) where: Base-Base interactions energy: -178.531 where: short stacking energy: -71.532 Base-Backbone interact. energy: -0.824 local terms energy: -60.160970 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -10.248 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -256.071298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.071298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.071298 (E_RNA) where: Base-Base interactions energy: -181.748 where: short stacking energy: -66.289 Base-Backbone interact. energy: 0.971 local terms energy: -75.294438 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -13.141 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -236.286215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.286215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.757734 (E_RNA) where: Base-Base interactions energy: -169.546 where: short stacking energy: -66.168 Base-Backbone interact. energy: -0.119 local terms energy: -67.092990 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -9.251 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -237.568190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.568190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.568190 (E_RNA) where: Base-Base interactions energy: -176.742 where: short stacking energy: -59.325 Base-Backbone interact. energy: 0.133 local terms energy: -60.958666 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -6.218 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -222.862834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.862834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.091522 (E_RNA) where: Base-Base interactions energy: -166.656 where: short stacking energy: -58.544 Base-Backbone interact. energy: -1.218 local terms energy: -55.217902 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -8.321 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -294.101367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.101367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.275121 (E_RNA) where: Base-Base interactions energy: -205.076 where: short stacking energy: -87.995 Base-Backbone interact. energy: -1.417 local terms energy: -87.781462 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -20.714 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: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -279.222023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.222023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.222023 (E_RNA) where: Base-Base interactions energy: -204.737 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.239 local terms energy: -74.246017 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -16.879 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: 93 Temperature: 1.000000 Total energy: -267.614492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.614492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.719356 (E_RNA) where: Base-Base interactions energy: -187.419 where: short stacking energy: -75.155 Base-Backbone interact. energy: -0.798 local terms energy: -79.502420 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -15.052 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: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -260.404749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.404749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.473494 (E_RNA) where: Base-Base interactions energy: -189.701 where: short stacking energy: -76.358 Base-Backbone interact. energy: 2.476 local terms energy: -73.248592 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -9.464 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -253.603071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.603071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.897239 (E_RNA) where: Base-Base interactions energy: -185.066 where: short stacking energy: -75.851 Base-Backbone interact. energy: 0.404 local terms energy: -69.235510 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -11.499 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -256.467978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.467978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.847828 (E_RNA) where: Base-Base interactions energy: -183.535 where: short stacking energy: -71.144 Base-Backbone interact. energy: 1.735 local terms energy: -75.047482 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -14.807 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -260.577039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.577039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.917007 (E_RNA) where: Base-Base interactions energy: -190.328 where: short stacking energy: -74.070 Base-Backbone interact. energy: -0.515 local terms energy: -70.074794 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -14.320 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -231.905615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.905615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.920226 (E_RNA) where: Base-Base interactions energy: -167.309 where: short stacking energy: -64.485 Base-Backbone interact. energy: -1.611 local terms energy: -62.999713 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.015 (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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -207.620897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.620897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.015235 (E_RNA) where: Base-Base interactions energy: -153.199 where: short stacking energy: -56.419 Base-Backbone interact. energy: 4.128 local terms energy: -58.944390 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -6.167 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: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -239.560708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.560708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.584534 (E_RNA) where: Base-Base interactions energy: -175.123 where: short stacking energy: -66.422 Base-Backbone interact. energy: -0.750 local terms energy: -63.711362 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -6.254 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -283.755682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.755682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.825719 (E_RNA) where: Base-Base interactions energy: -203.023 where: short stacking energy: -80.858 Base-Backbone interact. energy: -0.383 local terms energy: -80.420603 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -19.741 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -289.998147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.998147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.032975 (E_RNA) where: Base-Base interactions energy: -203.351 where: short stacking energy: -76.407 Base-Backbone interact. energy: 0.350 local terms energy: -87.031304 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -17.708 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: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -274.377837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.377837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.634036 (E_RNA) where: Base-Base interactions energy: -198.150 where: short stacking energy: -81.073 Base-Backbone interact. energy: -0.549 local terms energy: -75.935883 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -14.767 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -254.068332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.068332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.195260 (E_RNA) where: Base-Base interactions energy: -180.790 where: short stacking energy: -66.341 Base-Backbone interact. energy: -0.163 local terms energy: -73.242581 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.127 (S_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: 94 Temperature: 1.100000 Total energy: -255.225016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.225016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.326277 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -68.270 Base-Backbone interact. energy: -0.511 local terms energy: -69.571267 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -13.474 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -238.994335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.994335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.162279 (E_RNA) where: Base-Base interactions energy: -175.275 where: short stacking energy: -68.731 Base-Backbone interact. energy: -1.295 local terms energy: -62.592013 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -8.077 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -10.377 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -257.042915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.042915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.142131 (E_RNA) where: Base-Base interactions energy: -176.277 where: short stacking energy: -71.265 Base-Backbone interact. energy: -1.005 local terms energy: -79.860626 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -19.348 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -237.521916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.521916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.580469 (E_RNA) where: Base-Base interactions energy: -175.142 where: short stacking energy: -61.615 Base-Backbone interact. energy: 0.354 local terms energy: -62.792129 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -7.474 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -231.925504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.925504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.122693 (E_RNA) where: Base-Base interactions energy: -167.946 where: short stacking energy: -55.587 Base-Backbone interact. energy: -1.773 local terms energy: -62.402945 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -6.032 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -200.139063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.139063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.928584 (E_RNA) where: Base-Base interactions energy: -135.898 where: short stacking energy: -53.563 Base-Backbone interact. energy: -0.427 local terms energy: -67.603938 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -290.138425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.138425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.205242 (E_RNA) where: Base-Base interactions energy: -208.954 where: short stacking energy: -84.241 Base-Backbone interact. energy: -1.274 local terms energy: -79.977756 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -17.373 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: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -284.366110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.366110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.371205 (E_RNA) where: Base-Base interactions energy: -196.451 where: short stacking energy: -78.166 Base-Backbone interact. energy: -0.274 local terms energy: -87.646237 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -21.870 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -275.317833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.317833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.395031 (E_RNA) where: Base-Base interactions energy: -195.067 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.055 local terms energy: -80.272663 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -16.818 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -255.472302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.472302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.479907 (E_RNA) where: Base-Base interactions energy: -181.695 where: short stacking energy: -72.739 Base-Backbone interact. energy: 0.545 local terms energy: -74.330212 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -9.826 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -257.785151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.785151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.802986 (E_RNA) where: Base-Base interactions energy: -184.098 where: short stacking energy: -65.542 Base-Backbone interact. energy: 4.986 local terms energy: -78.690995 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -8.784 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -263.223422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.223422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.506191 (E_RNA) where: Base-Base interactions energy: -178.570 where: short stacking energy: -72.502 Base-Backbone interact. energy: -0.443 local terms energy: -84.492980 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -17.998 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -234.009602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.009602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.045376 (E_RNA) where: Base-Base interactions energy: -167.794 where: short stacking energy: -61.003 Base-Backbone interact. energy: -1.400 local terms energy: -64.851970 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -9.390 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -233.386195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.386195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.399712 (E_RNA) where: Base-Base interactions energy: -173.375 where: short stacking energy: -66.905 Base-Backbone interact. energy: 0.308 local terms energy: -60.332550 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.014 (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: 95 Temperature: 1.300000 Total energy: -238.286426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.286426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.044378 (E_RNA) where: Base-Base interactions energy: -174.935 where: short stacking energy: -65.573 Base-Backbone interact. energy: -0.628 local terms energy: -63.481350 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.758 (S_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: 95 Temperature: 1.350000 Total energy: -230.947978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.947978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.004620 (E_RNA) where: Base-Base interactions energy: -170.804 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.390 local terms energy: -59.810269 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -13.949 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: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -293.707489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.707489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.733836 (E_RNA) where: Base-Base interactions energy: -206.426 where: short stacking energy: -83.906 Base-Backbone interact. energy: 0.093 local terms energy: -87.400577 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -20.966 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: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -278.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.750014 (E_RNA) where: Base-Base interactions energy: -190.672 where: short stacking energy: -79.084 Base-Backbone interact. energy: -0.794 local terms energy: -87.284551 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -19.462 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -259.124272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.124272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.351914 (E_RNA) where: Base-Base interactions energy: -190.909 where: short stacking energy: -75.353 Base-Backbone interact. energy: -0.889 local terms energy: -67.553601 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -9.573 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -273.775361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.775361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.799713 (E_RNA) where: Base-Base interactions energy: -199.345 where: short stacking energy: -81.389 Base-Backbone interact. energy: -0.028 local terms energy: -74.427172 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -15.156 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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -279.273094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.273094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.453733 (E_RNA) where: Base-Base interactions energy: -194.260 where: short stacking energy: -75.842 Base-Backbone interact. energy: -0.353 local terms energy: -84.840909 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -17.441 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -253.994920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.994920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.140348 (E_RNA) where: Base-Base interactions energy: -188.090 where: short stacking energy: -74.802 Base-Backbone interact. energy: -0.399 local terms energy: -65.651570 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -10.477 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -247.821276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.821276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.000898 (E_RNA) where: Base-Base interactions energy: -174.918 where: short stacking energy: -68.920 Base-Backbone interact. energy: 1.129 local terms energy: -74.212564 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -12.233 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -236.492103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.492103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.548299 (E_RNA) where: Base-Base interactions energy: -168.352 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.983 local terms energy: -67.214028 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -11.813 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -254.411161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.411161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.445514 (E_RNA) where: Base-Base interactions energy: -175.604 where: short stacking energy: -67.951 Base-Backbone interact. energy: -0.104 local terms energy: -78.737928 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -13.755 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -228.396495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.396495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.451285 (E_RNA) where: Base-Base interactions energy: -165.206 where: short stacking energy: -62.432 Base-Backbone interact. energy: -1.459 local terms energy: -61.786310 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -9.273 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: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -290.198207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.198207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.279572 (E_RNA) where: Base-Base interactions energy: -208.138 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.332 local terms energy: -81.809756 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -21.351 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -283.397202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.397202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.466052 (E_RNA) where: Base-Base interactions energy: -195.768 where: short stacking energy: -80.854 Base-Backbone interact. energy: 1.143 local terms energy: -88.840250 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -21.886 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -255.039128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.039128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.110190 (E_RNA) where: Base-Base interactions energy: -181.772 where: short stacking energy: -63.375 Base-Backbone interact. energy: -1.077 local terms energy: -72.261283 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -10.095 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -276.904290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.904290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.945839 (E_RNA) where: Base-Base interactions energy: -194.205 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.235 local terms energy: -82.506135 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -17.817 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -264.251687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.251687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.349128 (E_RNA) where: Base-Base interactions energy: -191.285 where: short stacking energy: -73.449 Base-Backbone interact. energy: 0.261 local terms energy: -73.325157 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -14.521 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -252.004968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.004968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.032207 (E_RNA) where: Base-Base interactions energy: -182.162 where: short stacking energy: -71.848 Base-Backbone interact. energy: 0.851 local terms energy: -70.720371 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.027 (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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -243.821758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.821758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.214494 (E_RNA) where: Base-Base interactions energy: -176.343 where: short stacking energy: -70.780 Base-Backbone interact. energy: -0.558 local terms energy: -67.313205 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -12.083 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -237.813395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.813395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.001494 (E_RNA) where: Base-Base interactions energy: -171.565 where: short stacking energy: -63.113 Base-Backbone interact. energy: 0.408 local terms energy: -66.844807 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -9.463 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: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -227.483054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.483054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.631244 (E_RNA) where: Base-Base interactions energy: -171.288 where: short stacking energy: -68.913 Base-Backbone interact. energy: 2.517 local terms energy: -58.860204 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -6.050 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: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -225.874123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.874123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.933283 (E_RNA) where: Base-Base interactions energy: -162.144 where: short stacking energy: -60.045 Base-Backbone interact. energy: -0.216 local terms energy: -63.573826 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -10.785 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -276.702754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.702754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.777491 (E_RNA) where: Base-Base interactions energy: -193.363 where: short stacking energy: -76.101 Base-Backbone interact. energy: 0.070 local terms energy: -83.484777 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -17.338 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -283.219209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.219209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.517136 (E_RNA) where: Base-Base interactions energy: -198.165 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.102 local terms energy: -85.250245 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -18.040 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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -276.949622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.949622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.077821 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -81.620 Base-Backbone interact. energy: -0.592 local terms energy: -81.183795 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -20.133 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -261.406836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.406836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.554767 (E_RNA) where: Base-Base interactions energy: -189.976 where: short stacking energy: -74.036 Base-Backbone interact. energy: 1.630 local terms energy: -73.208008 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -10.614 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: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -255.010363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.010363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.046252 (E_RNA) where: Base-Base interactions energy: -181.454 where: short stacking energy: -72.191 Base-Backbone interact. energy: 0.786 local terms energy: -74.378500 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -16.695 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -246.779787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.779787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.909609 (E_RNA) where: Base-Base interactions energy: -179.728 where: short stacking energy: -69.694 Base-Backbone interact. energy: -0.574 local terms energy: -66.608280 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -7.949 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -12.101 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -236.124370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.124370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.124370 (E_RNA) where: Base-Base interactions energy: -173.546 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.428 local terms energy: -62.150398 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -9.611 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -9.521 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -238.609665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.609665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.657831 (E_RNA) where: Base-Base interactions energy: -181.646 where: short stacking energy: -66.902 Base-Backbone interact. energy: -1.082 local terms energy: -55.929371 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -3.909 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -13.438 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -236.281547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.281547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.422248 (E_RNA) where: Base-Base interactions energy: -168.746 where: short stacking energy: -65.038 Base-Backbone interact. energy: -1.226 local terms energy: -66.450339 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -8.305 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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -232.315200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.315200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.505572 (E_RNA) where: Base-Base interactions energy: -169.318 where: short stacking energy: -67.982 Base-Backbone interact. energy: -0.934 local terms energy: -62.253279 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -10.665 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -291.811187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.811187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.823129 (E_RNA) where: Base-Base interactions energy: -211.154 where: short stacking energy: -89.025 Base-Backbone interact. energy: 0.101 local terms energy: -80.769693 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -19.469 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: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -292.485880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.485880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.493877 (E_RNA) where: Base-Base interactions energy: -205.095 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.156 local terms energy: -87.242150 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -19.579 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -284.437564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.437564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.487745 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -83.016 Base-Backbone interact. energy: -0.052 local terms energy: -80.313815 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.050 (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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -278.737674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.737674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.912673 (E_RNA) where: Base-Base interactions energy: -196.011 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.469 local terms energy: -82.432798 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -18.370 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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -246.188355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.188355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.251335 (E_RNA) where: Base-Base interactions energy: -179.515 where: short stacking energy: -69.828 Base-Backbone interact. energy: 0.977 local terms energy: -67.713468 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -9.072 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -252.748577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.748577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.821295 (E_RNA) where: Base-Base interactions energy: -181.663 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.009 local terms energy: -71.148665 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -10.717 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -236.057290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.057290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.060908 (E_RNA) where: Base-Base interactions energy: -168.510 where: short stacking energy: -64.422 Base-Backbone interact. energy: 0.082 local terms energy: -67.633003 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -10.349 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -245.948003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.948003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.070126 (E_RNA) where: Base-Base interactions energy: -171.564 where: short stacking energy: -65.408 Base-Backbone interact. energy: 0.157 local terms energy: -74.662968 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -10.753 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -223.120271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.120271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.264335 (E_RNA) where: Base-Base interactions energy: -159.368 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.982 local terms energy: -62.913880 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -6.650 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: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -230.882944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.882944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.223442 (E_RNA) where: Base-Base interactions energy: -158.010 where: short stacking energy: -56.565 Base-Backbone interact. energy: 0.093 local terms energy: -73.305924 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -11.336 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -283.320969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.320969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.372405 (E_RNA) where: Base-Base interactions energy: -198.566 where: short stacking energy: -77.875 Base-Backbone interact. energy: -0.528 local terms energy: -84.277768 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -13.387 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -280.719132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.719132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.731209 (E_RNA) where: Base-Base interactions energy: -203.052 where: short stacking energy: -80.862 Base-Backbone interact. energy: -0.015 local terms energy: -77.664174 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -14.601 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: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -278.990477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.990477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.041838 (E_RNA) where: Base-Base interactions energy: -190.531 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.609 local terms energy: -87.901788 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -14.929 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: 100 Temperature: 1.050000 Total energy: -271.802568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.802568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.828772 (E_RNA) where: Base-Base interactions energy: -192.428 where: short stacking energy: -74.063 Base-Backbone interact. energy: -0.563 local terms energy: -78.837684 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -13.591 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -259.154144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.154144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.450314 (E_RNA) where: Base-Base interactions energy: -180.172 where: short stacking energy: -67.895 Base-Backbone interact. energy: -0.217 local terms energy: -79.061426 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -10.220 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: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -247.801389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.801389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.815494 (E_RNA) where: Base-Base interactions energy: -176.660 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.674 local terms energy: -70.481790 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.014 (S_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: 100 Temperature: 1.200000 Total energy: -252.772920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.772920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.866362 (E_RNA) where: Base-Base interactions energy: -181.946 where: short stacking energy: -68.864 Base-Backbone interact. energy: -0.985 local terms energy: -69.935237 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -8.770 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -238.963882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.963882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.987006 (E_RNA) where: Base-Base interactions energy: -184.649 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.685 local terms energy: -53.653275 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -7.775 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -8.449 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: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -233.994216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.994216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.004328 (E_RNA) where: Base-Base interactions energy: -173.443 where: short stacking energy: -63.086 Base-Backbone interact. energy: -0.230 local terms energy: -60.331499 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.010 (S_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: 100 Temperature: 1.350000 Total energy: -223.517380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.517380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.719302 (E_RNA) where: Base-Base interactions energy: -169.712 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.245 local terms energy: -53.762423 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -5.528 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -286.553644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.553644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.619311 (E_RNA) where: Base-Base interactions energy: -201.325 where: short stacking energy: -79.785 Base-Backbone interact. energy: -0.178 local terms energy: -85.116182 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -15.585 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -279.985084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.985084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.031830 (E_RNA) where: Base-Base interactions energy: -195.146 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.722 local terms energy: -84.163808 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -15.410 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: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -280.114671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.114671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.359971 (E_RNA) where: Base-Base interactions energy: -200.522 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.018 local terms energy: -79.819844 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -21.175 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -267.319196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.319196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.547948 (E_RNA) where: Base-Base interactions energy: -196.534 where: short stacking energy: -76.201 Base-Backbone interact. energy: -0.017 local terms energy: -70.996783 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -11.247 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -254.363520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.363520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.453147 (E_RNA) where: Base-Base interactions energy: -186.018 where: short stacking energy: -71.325 Base-Backbone interact. energy: -0.369 local terms energy: -68.065525 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -10.479 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -12.753 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -245.848282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.848282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.908918 (E_RNA) where: Base-Base interactions energy: -175.970 where: short stacking energy: -63.996 Base-Backbone interact. energy: -0.727 local terms energy: -69.212307 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -9.998 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -240.972063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.972063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.293958 (E_RNA) where: Base-Base interactions energy: -184.220 where: short stacking energy: -72.870 Base-Backbone interact. energy: 6.699 local terms energy: -63.773111 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -11.263 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -247.203689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.203689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.276227 (E_RNA) where: Base-Base interactions energy: -175.388 where: short stacking energy: -65.345 Base-Backbone interact. energy: 1.095 local terms energy: -72.983233 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -11.444 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -230.263059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.263059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425606 (E_RNA) where: Base-Base interactions energy: -165.726 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.516 local terms energy: -64.183631 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -8.494 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -227.150145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.150145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.505030 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -61.840 Base-Backbone interact. energy: -0.941 local terms energy: -60.339457 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -9.593 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: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -294.455909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.455909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.456342 (E_RNA) where: Base-Base interactions energy: -201.749 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.473 local terms energy: -92.234844 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -17.955 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -277.944017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.944017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.956490 (E_RNA) where: Base-Base interactions energy: -205.799 where: short stacking energy: -86.052 Base-Backbone interact. energy: 1.035 local terms energy: -73.192383 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -19.622 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -281.862341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.862341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.878670 (E_RNA) where: Base-Base interactions energy: -192.331 where: short stacking energy: -81.418 Base-Backbone interact. energy: -0.111 local terms energy: -89.436840 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.016 (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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -266.839334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.839334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.861890 (E_RNA) where: Base-Base interactions energy: -188.903 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.338 local terms energy: -77.621582 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -18.458 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: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -255.794071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.794071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.025806 (E_RNA) where: Base-Base interactions energy: -181.049 where: short stacking energy: -76.834 Base-Backbone interact. energy: -0.425 local terms energy: -74.551768 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -12.556 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: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -253.129674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.129674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.153293 (E_RNA) where: Base-Base interactions energy: -184.381 where: short stacking energy: -70.073 Base-Backbone interact. energy: -0.301 local terms energy: -68.471270 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -10.454 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -247.431613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.431613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.651409 (E_RNA) where: Base-Base interactions energy: -178.420 where: short stacking energy: -68.954 Base-Backbone interact. energy: -1.127 local terms energy: -68.105246 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -11.332 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -240.202891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.202891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.424457 (E_RNA) where: Base-Base interactions energy: -176.841 where: short stacking energy: -61.803 Base-Backbone interact. energy: -1.249 local terms energy: -62.334682 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -11.889 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -242.515096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.515096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.515096 (E_RNA) where: Base-Base interactions energy: -171.652 where: short stacking energy: -63.448 Base-Backbone interact. energy: -0.592 local terms energy: -70.270606 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -7.857 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -221.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.307762 (E_RNA) where: Base-Base interactions energy: -166.704 where: short stacking energy: -60.356 Base-Backbone interact. energy: 0.160 local terms energy: -54.763295 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.010 (S_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: 103 Temperature: 0.900000 Total energy: -292.051436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.051436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.098139 (E_RNA) where: Base-Base interactions energy: -210.729 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.824 local terms energy: -80.544472 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -18.074 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: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -278.374502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.374502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.374502 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -78.596 Base-Backbone interact. energy: -0.129 local terms energy: -76.809828 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -18.973 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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -275.647967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.647967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.744311 (E_RNA) where: Base-Base interactions energy: -193.209 where: short stacking energy: -76.937 Base-Backbone interact. energy: -1.176 local terms energy: -81.359288 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -13.541 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: 103 Temperature: 1.050000 Total energy: -260.150324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.150324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.317648 (E_RNA) where: Base-Base interactions energy: -187.436 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.462 local terms energy: -72.418972 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -13.664 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -268.987267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.987267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.053863 (E_RNA) where: Base-Base interactions energy: -187.613 where: short stacking energy: -80.181 Base-Backbone interact. energy: -1.727 local terms energy: -79.713520 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -19.365 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -244.701419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.701419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.989771 (E_RNA) where: Base-Base interactions energy: -175.375 where: short stacking energy: -69.283 Base-Backbone interact. energy: -1.604 local terms energy: -68.010587 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -9.834 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: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -239.407983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.407983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.444487 (E_RNA) where: Base-Base interactions energy: -170.491 where: short stacking energy: -64.963 Base-Backbone interact. energy: 1.512 local terms energy: -70.465340 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.037 (S_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: 103 Temperature: 1.250000 Total energy: -240.491409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.491409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.626953 (E_RNA) where: Base-Base interactions energy: -168.857 where: short stacking energy: -62.416 Base-Backbone interact. energy: -0.346 local terms energy: -71.424218 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -11.021 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: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -230.718854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.718854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.806083 (E_RNA) where: Base-Base interactions energy: -164.470 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.456 local terms energy: -65.880321 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -7.587 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -238.134525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.134525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.381049 (E_RNA) where: Base-Base interactions energy: -174.920 where: short stacking energy: -62.990 Base-Backbone interact. energy: 0.487 local terms energy: -63.948258 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -13.635 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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -298.024427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.024427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.084183 (E_RNA) where: Base-Base interactions energy: -215.002 where: short stacking energy: -86.222 Base-Backbone interact. energy: 0.531 local terms energy: -83.613058 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -18.750 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -280.280635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.280635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.326024 (E_RNA) where: Base-Base interactions energy: -194.549 where: short stacking energy: -75.086 Base-Backbone interact. energy: -0.963 local terms energy: -84.814344 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -17.532 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -266.942618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.942618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.226440 (E_RNA) where: Base-Base interactions energy: -190.373 where: short stacking energy: -70.984 Base-Backbone interact. energy: 1.082 local terms energy: -77.935754 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -10.617 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -272.577509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.577509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.767496 (E_RNA) where: Base-Base interactions energy: -182.746 where: short stacking energy: -77.890 Base-Backbone interact. energy: -0.673 local terms energy: -89.348749 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -16.995 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -249.972550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.972550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.124830 (E_RNA) where: Base-Base interactions energy: -184.624 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.618 local terms energy: -64.882726 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -9.692 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -257.702406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.702406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.723927 (E_RNA) where: Base-Base interactions energy: -181.393 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.224 local terms energy: -76.107069 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -19.433 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -247.520656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.520656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.767844 (E_RNA) where: Base-Base interactions energy: -183.381 where: short stacking energy: -72.094 Base-Backbone interact. energy: -0.181 local terms energy: -64.205625 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -10.504 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: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -239.864327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.864327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.982768 (E_RNA) where: Base-Base interactions energy: -170.024 where: short stacking energy: -62.063 Base-Backbone interact. energy: -0.373 local terms energy: -69.585942 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -7.784 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -11.762 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -232.473169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.473169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.588733 (E_RNA) where: Base-Base interactions energy: -166.192 where: short stacking energy: -61.410 Base-Backbone interact. energy: -0.592 local terms energy: -65.804515 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -7.054 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: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -224.185426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.185426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.405357 (E_RNA) where: Base-Base interactions energy: -164.675 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.194 local terms energy: -59.536591 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -5.126 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: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -284.798776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.798776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.855614 (E_RNA) where: Base-Base interactions energy: -198.457 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.437 local terms energy: -85.961209 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -17.915 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -280.290598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.290598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.415244 (E_RNA) where: Base-Base interactions energy: -198.014 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.427 local terms energy: -81.974160 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -14.503 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -259.285071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.285071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.479062 (E_RNA) where: Base-Base interactions energy: -190.762 where: short stacking energy: -70.980 Base-Backbone interact. energy: -0.433 local terms energy: -68.284426 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -12.623 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: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -269.075064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.075064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313701 (E_RNA) where: Base-Base interactions energy: -187.520 where: short stacking energy: -74.182 Base-Backbone interact. energy: -0.495 local terms energy: -81.298124 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -15.937 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -246.562332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.562332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.009927 (E_RNA) where: Base-Base interactions energy: -185.664 where: short stacking energy: -67.728 Base-Backbone interact. energy: -1.109 local terms energy: -60.236791 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -10.017 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -258.655499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.655499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.655499 (E_RNA) where: Base-Base interactions energy: -182.833 where: short stacking energy: -70.727 Base-Backbone interact. energy: -1.194 local terms energy: -74.628485 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -13.092 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: 105 Temperature: 1.200000 Total energy: -237.749919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.749919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.924858 (E_RNA) where: Base-Base interactions energy: -168.183 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.688 local terms energy: -69.053836 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -12.184 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -239.941363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.941363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.968282 (E_RNA) where: Base-Base interactions energy: -172.112 where: short stacking energy: -66.329 Base-Backbone interact. energy: -1.779 local terms energy: -66.077284 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.027 (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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -247.081429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.081429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.097276 (E_RNA) where: Base-Base interactions energy: -177.276 where: short stacking energy: -72.792 Base-Backbone interact. energy: -0.499 local terms energy: -69.322642 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.016 (S_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: 105 Temperature: 1.350000 Total energy: -231.885100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.885100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.498184 (E_RNA) where: Base-Base interactions energy: -182.854 where: short stacking energy: -73.002 Base-Backbone interact. energy: 0.234 local terms energy: -49.878417 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -7.098 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -296.193022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.193022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.193022 (E_RNA) where: Base-Base interactions energy: -206.036 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.930 local terms energy: -89.226542 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -20.800 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: 106 Temperature: 0.950000 Total energy: -292.665952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.771066 (E_RNA) where: Base-Base interactions energy: -203.551 where: short stacking energy: -88.712 Base-Backbone interact. energy: 0.622 local terms energy: -89.841935 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -18.202 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -263.684852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.684852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.824555 (E_RNA) where: Base-Base interactions energy: -192.101 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.465 local terms energy: -71.258638 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -13.947 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: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -270.034444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.034444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.320515 (E_RNA) where: Base-Base interactions energy: -190.778 where: short stacking energy: -85.225 Base-Backbone interact. energy: -0.101 local terms energy: -79.441734 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -19.398 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: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -268.510105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.510105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.592371 (E_RNA) where: Base-Base interactions energy: -190.123 where: short stacking energy: -78.266 Base-Backbone interact. energy: -0.445 local terms energy: -78.024538 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -22.469 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -249.363606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.363606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.571237 (E_RNA) where: Base-Base interactions energy: -182.139 where: short stacking energy: -67.532 Base-Backbone interact. energy: -0.285 local terms energy: -67.146976 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -12.184 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -242.078754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.078754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.161849 (E_RNA) where: Base-Base interactions energy: -175.805 where: short stacking energy: -59.253 Base-Backbone interact. energy: -0.129 local terms energy: -66.227161 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -7.724 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -238.022109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.022109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.077510 (E_RNA) where: Base-Base interactions energy: -172.382 where: short stacking energy: -63.205 Base-Backbone interact. energy: 0.930 local terms energy: -66.625663 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -6.789 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: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -240.270640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.270640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.288320 (E_RNA) where: Base-Base interactions energy: -179.697 where: short stacking energy: -69.402 Base-Backbone interact. energy: -0.596 local terms energy: -59.996068 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -8.584 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: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -234.260432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.260432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.296907 (E_RNA) where: Base-Base interactions energy: -170.017 where: short stacking energy: -64.761 Base-Backbone interact. energy: -1.313 local terms energy: -62.966348 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -11.823 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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -307.940943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.940943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.104424 (E_RNA) where: Base-Base interactions energy: -211.362 where: short stacking energy: -86.165 Base-Backbone interact. energy: -0.698 local terms energy: -96.044591 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -22.880 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -285.043335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.043335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.043335 (E_RNA) where: Base-Base interactions energy: -206.181 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.698 local terms energy: -78.164686 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -19.523 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -263.325109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.325109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.415699 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -82.918 Base-Backbone interact. energy: 1.989 local terms energy: -75.110204 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -13.404 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -275.771669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.771669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.944489 (E_RNA) where: Base-Base interactions energy: -196.101 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.251 local terms energy: -79.592541 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -19.021 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -265.374110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.374110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.390512 (E_RNA) where: Base-Base interactions energy: -185.029 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.286 local terms energy: -80.075871 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.016 (S_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: 107 Temperature: 1.150000 Total energy: -256.983609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.983609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.406483 (E_RNA) where: Base-Base interactions energy: -186.251 where: short stacking energy: -78.209 Base-Backbone interact. energy: -1.334 local terms energy: -69.820704 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -11.983 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -246.345999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.345999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.526655 (E_RNA) where: Base-Base interactions energy: -180.994 where: short stacking energy: -66.777 Base-Backbone interact. energy: -1.476 local terms energy: -64.056191 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -10.968 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -232.874725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.874725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.981878 (E_RNA) where: Base-Base interactions energy: -179.860 where: short stacking energy: -64.262 Base-Backbone interact. energy: 2.908 local terms energy: -56.029105 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -5.278 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -232.043724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.043724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.384533 (E_RNA) where: Base-Base interactions energy: -172.696 where: short stacking energy: -65.500 Base-Backbone interact. energy: -0.363 local terms energy: -59.325154 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -7.928 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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -232.995750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.995750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.242136 (E_RNA) where: Base-Base interactions energy: -170.773 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.815 local terms energy: -61.654546 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -8.460 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: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -294.055748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.055748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.110317 (E_RNA) where: Base-Base interactions energy: -206.424 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.790 local terms energy: -86.896123 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -18.768 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -279.829396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.910902 (E_RNA) where: Base-Base interactions energy: -198.153 where: short stacking energy: -76.003 Base-Backbone interact. energy: 0.257 local terms energy: -82.014810 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -16.578 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -284.114660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.114660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.128943 (E_RNA) where: Base-Base interactions energy: -198.432 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.593 local terms energy: -85.103514 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.014 (S_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: 108 Temperature: 1.050000 Total energy: -260.818136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.818136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.901847 (E_RNA) where: Base-Base interactions energy: -180.880 where: short stacking energy: -72.786 Base-Backbone interact. energy: -2.302 local terms energy: -77.719954 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -14.448 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -267.645634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.645634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.742665 (E_RNA) where: Base-Base interactions energy: -189.208 where: short stacking energy: -74.884 Base-Backbone interact. energy: -0.093 local terms energy: -78.441512 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -15.933 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: 108 Temperature: 1.150000 Total energy: -244.016819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.016819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.217403 (E_RNA) where: Base-Base interactions energy: -174.161 where: short stacking energy: -67.848 Base-Backbone interact. energy: -1.288 local terms energy: -68.768298 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -7.289 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -240.325434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.325434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.402050 (E_RNA) where: Base-Base interactions energy: -176.256 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.813 local terms energy: -63.332912 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -10.582 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: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -233.159590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.159590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.253648 (E_RNA) where: Base-Base interactions energy: -176.429 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.177 local terms energy: -56.647947 where: bonds (distance) C4'-P energy: -3.942 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 0.094 (S_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: 108 Temperature: 1.300000 Total energy: -236.897208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.897208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.358427 (E_RNA) where: Base-Base interactions energy: -165.255 where: short stacking energy: -63.425 Base-Backbone interact. energy: -0.178 local terms energy: -71.925295 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -11.700 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -235.372254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.372254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.479104 (E_RNA) where: Base-Base interactions energy: -166.639 where: short stacking energy: -62.280 Base-Backbone interact. energy: 2.197 local terms energy: -71.037122 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -9.114 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -293.521496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.521496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.522973 (E_RNA) where: Base-Base interactions energy: -202.505 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.056 local terms energy: -90.961748 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.001 (S_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: 109 Temperature: 0.950000 Total energy: -283.891537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.891537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.070521 (E_RNA) where: Base-Base interactions energy: -199.752 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.315 local terms energy: -84.003459 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -18.419 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -270.901130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.901130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.055325 (E_RNA) where: Base-Base interactions energy: -191.806 where: short stacking energy: -74.861 Base-Backbone interact. energy: -0.433 local terms energy: -78.817017 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -15.309 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -259.147541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.147541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.165359 (E_RNA) where: Base-Base interactions energy: -188.671 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.575 local terms energy: -69.918980 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -12.676 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: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -265.453129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.453129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655359 (E_RNA) where: Base-Base interactions energy: -191.685 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.308 local terms energy: -73.662185 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -13.946 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -244.704139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.704139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.830258 (E_RNA) where: Base-Base interactions energy: -175.434 where: short stacking energy: -65.812 Base-Backbone interact. energy: 1.964 local terms energy: -71.360262 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -10.338 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -254.202426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.202426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.221407 (E_RNA) where: Base-Base interactions energy: -179.366 where: short stacking energy: -63.052 Base-Backbone interact. energy: -0.894 local terms energy: -73.961671 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -12.419 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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -239.657678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.657678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.688237 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -70.523 Base-Backbone interact. energy: -0.805 local terms energy: -56.370715 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -5.714 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -10.179 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: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -228.441349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.441349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.627241 (E_RNA) where: Base-Base interactions energy: -173.830 where: short stacking energy: -69.417 Base-Backbone interact. energy: 1.124 local terms energy: -55.921883 where: bonds (distance) C4'-P energy: -9.874 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -8.431 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -208.804273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.804273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.839681 (E_RNA) where: Base-Base interactions energy: -153.680 where: short stacking energy: -54.302 Base-Backbone interact. energy: -0.698 local terms energy: -55.462532 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -6.644 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: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -287.621765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.621765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.680971 (E_RNA) where: Base-Base interactions energy: -207.982 where: short stacking energy: -83.186 Base-Backbone interact. energy: 0.373 local terms energy: -80.072020 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -13.295 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -283.095976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.095976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.133108 (E_RNA) where: Base-Base interactions energy: -201.795 where: short stacking energy: -80.917 Base-Backbone interact. energy: -0.192 local terms energy: -81.146307 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.037 (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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -269.424807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.424807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.450775 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -83.315 Base-Backbone interact. energy: -0.132 local terms energy: -66.673167 where: bonds (distance) C4'-P energy: -8.414 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -14.636 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: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -258.347092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.347092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.387966 (E_RNA) where: Base-Base interactions energy: -184.913 where: short stacking energy: -60.201 Base-Backbone interact. energy: -0.193 local terms energy: -73.282305 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 0.041 (S_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: 110 Temperature: 1.100000 Total energy: -273.931497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.931497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.015899 (E_RNA) where: Base-Base interactions energy: -191.452 where: short stacking energy: -77.044 Base-Backbone interact. energy: 0.260 local terms energy: -82.824236 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -18.769 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -247.006554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.006554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.201798 (E_RNA) where: Base-Base interactions energy: -176.131 where: short stacking energy: -69.982 Base-Backbone interact. energy: -1.873 local terms energy: -69.198138 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -11.615 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: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -239.581219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.581219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.626309 (E_RNA) where: Base-Base interactions energy: -169.138 where: short stacking energy: -63.666 Base-Backbone interact. energy: -1.830 local terms energy: -68.658597 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -10.125 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -248.972513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.972513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.972513 (E_RNA) where: Base-Base interactions energy: -180.917 where: short stacking energy: -66.898 Base-Backbone interact. energy: -0.994 local terms energy: -67.061636 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -9.782 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -215.012542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.012542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.938487 (E_RNA) where: Base-Base interactions energy: -155.897 where: short stacking energy: -55.228 Base-Backbone interact. energy: 1.301 local terms energy: -66.342643 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 5.926 (S_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: 110 Temperature: 1.350000 Total energy: -240.439456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.439456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.439456 (E_RNA) where: Base-Base interactions energy: -171.044 where: short stacking energy: -61.329 Base-Backbone interact. energy: -1.089 local terms energy: -68.306540 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -7.277 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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -286.373689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.373689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.465125 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -82.280 Base-Backbone interact. energy: 0.407 local terms energy: -84.865382 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -17.873 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -280.394478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.394478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398838 (E_RNA) where: Base-Base interactions energy: -200.063 where: short stacking energy: -79.543 Base-Backbone interact. energy: -0.068 local terms energy: -80.267464 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -11.679 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -263.136208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.136208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.397259 (E_RNA) where: Base-Base interactions energy: -178.859 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.004 local terms energy: -84.534347 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -15.980 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -256.065223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.065223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.160980 (E_RNA) where: Base-Base interactions energy: -180.817 where: short stacking energy: -76.341 Base-Backbone interact. energy: -0.423 local terms energy: -74.921671 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -15.486 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -256.993230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.993230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.095689 (E_RNA) where: Base-Base interactions energy: -183.808 where: short stacking energy: -71.031 Base-Backbone interact. energy: -0.614 local terms energy: -72.673761 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -8.334 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -250.527370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.527370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.597971 (E_RNA) where: Base-Base interactions energy: -180.671 where: short stacking energy: -66.716 Base-Backbone interact. energy: -0.591 local terms energy: -69.335624 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -11.743 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -247.785507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.785507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.941096 (E_RNA) where: Base-Base interactions energy: -174.802 where: short stacking energy: -69.196 Base-Backbone interact. energy: 0.596 local terms energy: -73.734943 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -13.225 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -218.327988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.327988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.004854 (E_RNA) where: Base-Base interactions energy: -165.563 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.285 local terms energy: -58.156986 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -2.158 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 5.677 (S_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: 111 Temperature: 1.300000 Total energy: -228.496517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.496517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.644718 (E_RNA) where: Base-Base interactions energy: -168.055 where: short stacking energy: -65.721 Base-Backbone interact. energy: -0.503 local terms energy: -60.087193 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -7.178 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: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -233.496143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.496143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.689275 (E_RNA) where: Base-Base interactions energy: -167.572 where: short stacking energy: -65.476 Base-Backbone interact. energy: -0.793 local terms energy: -65.324357 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -9.248 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -287.338705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.338705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.428231 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.928 local terms energy: -84.313507 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -14.864 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -288.278188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.278188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.408483 (E_RNA) where: Base-Base interactions energy: -195.857 where: short stacking energy: -83.033 Base-Backbone interact. energy: -0.455 local terms energy: -92.096571 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -20.761 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -277.218251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.218251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.331673 (E_RNA) where: Base-Base interactions energy: -193.100 where: short stacking energy: -79.709 Base-Backbone interact. energy: 0.635 local terms energy: -84.866337 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -19.594 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -270.513782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.513782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.594705 (E_RNA) where: Base-Base interactions energy: -204.361 where: short stacking energy: -80.059 Base-Backbone interact. energy: 0.285 local terms energy: -66.518279 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -9.783 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -14.233 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -259.951093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.951093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.167111 (E_RNA) where: Base-Base interactions energy: -184.599 where: short stacking energy: -74.695 Base-Backbone interact. energy: 0.576 local terms energy: -76.144055 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -11.364 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -252.040144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.040144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.070349 (E_RNA) where: Base-Base interactions energy: -181.382 where: short stacking energy: -70.176 Base-Backbone interact. energy: 2.084 local terms energy: -72.772429 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -8.143 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -243.159792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.159792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.224504 (E_RNA) where: Base-Base interactions energy: -179.545 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.604 local terms energy: -63.075776 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -8.226 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -226.099847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.099847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.186507 (E_RNA) where: Base-Base interactions energy: -157.162 where: short stacking energy: -57.835 Base-Backbone interact. energy: 0.583 local terms energy: -71.607183 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 2.087 (S_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: 112 Temperature: 1.300000 Total energy: -232.934422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.934422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.854609 (E_RNA) where: Base-Base interactions energy: -167.714 where: short stacking energy: -63.105 Base-Backbone interact. energy: 1.792 local terms energy: -67.931697 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -10.990 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.920 (S_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: 112 Temperature: 1.350000 Total energy: -226.025295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.025295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.062388 (E_RNA) where: Base-Base interactions energy: -173.290 where: short stacking energy: -57.872 Base-Backbone interact. energy: -1.923 local terms energy: -50.849554 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -296.930080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.930080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.930080 (E_RNA) where: Base-Base interactions energy: -206.368 where: short stacking energy: -82.582 Base-Backbone interact. energy: -1.271 local terms energy: -89.290997 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -19.110 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -295.295731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.295731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.411415 (E_RNA) where: Base-Base interactions energy: -203.673 where: short stacking energy: -82.987 Base-Backbone interact. energy: -0.252 local terms energy: -91.486095 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -22.072 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -279.088500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.088500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.106011 (E_RNA) where: Base-Base interactions energy: -195.293 where: short stacking energy: -82.667 Base-Backbone interact. energy: -0.359 local terms energy: -83.453578 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -19.967 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: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -270.593768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.593768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.633627 (E_RNA) where: Base-Base interactions energy: -189.463 where: short stacking energy: -73.082 Base-Backbone interact. energy: -0.108 local terms energy: -81.062405 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -17.648 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: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -258.501258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.501258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.546340 (E_RNA) where: Base-Base interactions energy: -194.953 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.314 local terms energy: -63.279363 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -12.737 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -252.290594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.290594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.338831 (E_RNA) where: Base-Base interactions energy: -188.585 where: short stacking energy: -78.384 Base-Backbone interact. energy: -0.344 local terms energy: -63.410063 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -9.426 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -14.754 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -251.118412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.118412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.118412 (E_RNA) where: Base-Base interactions energy: -175.967 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.726 local terms energy: -74.425038 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -9.808 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -222.128871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.128871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.338361 (E_RNA) where: Base-Base interactions energy: -159.481 where: short stacking energy: -56.610 Base-Backbone interact. energy: -1.726 local terms energy: -63.131261 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 2.209 (S_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: 113 Temperature: 1.300000 Total energy: -218.074741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.074741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.721753 (E_RNA) where: Base-Base interactions energy: -155.705 where: short stacking energy: -63.665 Base-Backbone interact. energy: -0.261 local terms energy: -68.755498 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 6.647 (S_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: 113 Temperature: 1.350000 Total energy: -231.095491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.095491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.125556 (E_RNA) where: Base-Base interactions energy: -170.944 where: short stacking energy: -63.051 Base-Backbone interact. energy: 0.295 local terms energy: -60.476410 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -10.635 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -8.862 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -285.688572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.688572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.716527 (E_RNA) where: Base-Base interactions energy: -192.623 where: short stacking energy: -79.064 Base-Backbone interact. energy: -1.070 local terms energy: -92.022655 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -20.949 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -283.691130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.691130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.711181 (E_RNA) where: Base-Base interactions energy: -200.401 where: short stacking energy: -83.510 Base-Backbone interact. energy: -0.237 local terms energy: -83.073304 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -20.034 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -278.113844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.113844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.201806 (E_RNA) where: Base-Base interactions energy: -194.744 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.022 local terms energy: -83.435829 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -16.363 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: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -278.020932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.020932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.037053 (E_RNA) where: Base-Base interactions energy: -186.154 where: short stacking energy: -77.275 Base-Backbone interact. energy: -0.084 local terms energy: -91.799116 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.016 (S_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: -260.306414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.306414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.565351 (E_RNA) where: Base-Base interactions energy: -187.801 where: short stacking energy: -72.282 Base-Backbone interact. energy: -0.009 local terms energy: -72.756100 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -12.193 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -246.839310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.839310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.209260 (E_RNA) where: Base-Base interactions energy: -173.680 where: short stacking energy: -65.923 Base-Backbone interact. energy: -0.448 local terms energy: -73.081186 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -12.012 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -249.128304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.128304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.208586 (E_RNA) where: Base-Base interactions energy: -181.066 where: short stacking energy: -70.237 Base-Backbone interact. energy: 0.697 local terms energy: -68.839149 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -11.460 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -238.537249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.537249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.839493 (E_RNA) where: Base-Base interactions energy: -171.255 where: short stacking energy: -62.327 Base-Backbone interact. energy: -1.829 local terms energy: -65.756071 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -12.334 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -230.457582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.457582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.121927 (E_RNA) where: Base-Base interactions energy: -166.561 where: short stacking energy: -65.415 Base-Backbone interact. energy: -0.687 local terms energy: -63.874051 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -6.466 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -223.383512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.383512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.514325 (E_RNA) where: Base-Base interactions energy: -164.468 where: short stacking energy: -69.540 Base-Backbone interact. energy: 1.575 local terms energy: -60.620963 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -8.702 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -284.372090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.372090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.422334 (E_RNA) where: Base-Base interactions energy: -201.061 where: short stacking energy: -82.179 Base-Backbone interact. energy: -1.070 local terms energy: -82.291481 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.050 (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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -287.426377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.426377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.462354 (E_RNA) where: Base-Base interactions energy: -207.203 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.014 local terms energy: -80.246114 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -18.310 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -275.505069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.505069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.581396 (E_RNA) where: Base-Base interactions energy: -194.183 where: short stacking energy: -75.930 Base-Backbone interact. energy: -1.319 local terms energy: -80.079047 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.076 (S_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: 115 Temperature: 1.050000 Total energy: -266.419955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.419955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.535814 (E_RNA) where: Base-Base interactions energy: -195.346 where: short stacking energy: -72.635 Base-Backbone interact. energy: 1.028 local terms energy: -72.217454 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -15.681 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -269.315587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.315587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.370409 (E_RNA) where: Base-Base interactions energy: -188.224 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.419 local terms energy: -80.727433 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -14.677 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: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -251.753861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.753861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.965993 (E_RNA) where: Base-Base interactions energy: -176.642 where: short stacking energy: -68.772 Base-Backbone interact. energy: -1.098 local terms energy: -74.226095 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -11.381 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: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -244.373060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.373060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.526293 (E_RNA) where: Base-Base interactions energy: -176.411 where: short stacking energy: -69.494 Base-Backbone interact. energy: -1.438 local terms energy: -66.677551 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -8.687 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -245.964349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.964349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.988034 (E_RNA) where: Base-Base interactions energy: -173.212 where: short stacking energy: -68.163 Base-Backbone interact. energy: -0.671 local terms energy: -72.105204 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -8.908 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -226.325652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.325652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.586310 (E_RNA) where: Base-Base interactions energy: -177.702 where: short stacking energy: -66.257 Base-Backbone interact. energy: 3.720 local terms energy: -52.604389 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -4.967 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -10.431 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -224.400792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.400792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639168 (E_RNA) where: Base-Base interactions energy: -161.706 where: short stacking energy: -61.719 Base-Backbone interact. energy: -0.223 local terms energy: -62.709995 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -11.113 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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -280.828679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.828679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.881855 (E_RNA) where: Base-Base interactions energy: -198.533 where: short stacking energy: -79.331 Base-Backbone interact. energy: 0.140 local terms energy: -82.488644 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -15.565 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -291.668631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.668631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.730066 (E_RNA) where: Base-Base interactions energy: -206.929 where: short stacking energy: -83.316 Base-Backbone interact. energy: 1.180 local terms energy: -85.980959 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -18.507 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: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -279.682433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.682433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.771976 (E_RNA) where: Base-Base interactions energy: -198.017 where: short stacking energy: -81.230 Base-Backbone interact. energy: -0.196 local terms energy: -81.558788 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -20.576 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: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -276.380691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.380691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.383810 (E_RNA) where: Base-Base interactions energy: -196.282 where: short stacking energy: -76.272 Base-Backbone interact. energy: -0.293 local terms energy: -79.809119 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.003 (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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -257.582106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.582106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.635076 (E_RNA) where: Base-Base interactions energy: -185.280 where: short stacking energy: -71.831 Base-Backbone interact. energy: -1.776 local terms energy: -70.578929 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -14.181 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -251.518460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.518460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.680233 (E_RNA) where: Base-Base interactions energy: -185.080 where: short stacking energy: -76.748 Base-Backbone interact. energy: 1.984 local terms energy: -68.583858 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -14.813 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: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -245.752199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.752199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.752199 (E_RNA) where: Base-Base interactions energy: -184.546 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.771 local terms energy: -60.434799 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -12.396 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -245.115922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.115922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.223276 (E_RNA) where: Base-Base interactions energy: -174.990 where: short stacking energy: -68.794 Base-Backbone interact. energy: -1.593 local terms energy: -68.640253 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -13.883 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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -232.885914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.885914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.067705 (E_RNA) where: Base-Base interactions energy: -170.647 where: short stacking energy: -70.926 Base-Backbone interact. energy: 0.403 local terms energy: -62.823121 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -7.141 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -229.716622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.716622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.815692 (E_RNA) where: Base-Base interactions energy: -166.636 where: short stacking energy: -62.911 Base-Backbone interact. energy: 4.987 local terms energy: -68.167388 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -12.141 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -285.335082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.449913 (E_RNA) where: Base-Base interactions energy: -203.079 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.168 local terms energy: -82.202492 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -13.479 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -268.246666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.246666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.265651 (E_RNA) where: Base-Base interactions energy: -190.662 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.366 local terms energy: -77.238398 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -12.287 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -284.138859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.138859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.340253 (E_RNA) where: Base-Base interactions energy: -195.520 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.720 local terms energy: -88.100736 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -18.081 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: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -253.621580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.124830 (E_RNA) where: Base-Base interactions energy: -175.042 where: short stacking energy: -64.819 Base-Backbone interact. energy: 0.706 local terms energy: -79.788795 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -10.760 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -260.614450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.614450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.672893 (E_RNA) where: Base-Base interactions energy: -185.966 where: short stacking energy: -75.397 Base-Backbone interact. energy: -1.070 local terms energy: -73.636383 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -14.498 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: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -262.858781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.858781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.879666 (E_RNA) where: Base-Base interactions energy: -183.205 where: short stacking energy: -72.930 Base-Backbone interact. energy: -0.225 local terms energy: -79.450044 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -14.127 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: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -240.227893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.227893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.265499 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.241 local terms energy: -74.290648 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -11.065 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -241.040660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.040660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105200 (E_RNA) where: Base-Base interactions energy: -183.207 where: short stacking energy: -71.878 Base-Backbone interact. energy: 0.138 local terms energy: -58.036599 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -8.990 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -228.460483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.460483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.493403 (E_RNA) where: Base-Base interactions energy: -172.214 where: short stacking energy: -57.487 Base-Backbone interact. energy: 0.802 local terms energy: -57.081996 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -13.758 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -233.588187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.588187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.648725 (E_RNA) where: Base-Base interactions energy: -173.961 where: short stacking energy: -69.000 Base-Backbone interact. energy: 0.557 local terms energy: -60.245010 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -9.492 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -9.679 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: 118 Temperature: 0.900000 Total energy: -278.643126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.643126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.814695 (E_RNA) where: Base-Base interactions energy: -196.487 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.132 local terms energy: -82.195315 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -15.806 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -278.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.300654 (E_RNA) where: Base-Base interactions energy: -200.253 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.135 local terms energy: -77.912816 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -18.672 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -274.071502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.071502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.071502 (E_RNA) where: Base-Base interactions energy: -192.160 where: short stacking energy: -73.202 Base-Backbone interact. energy: -1.460 local terms energy: -80.451488 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -15.778 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: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -248.837885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.837885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.894575 (E_RNA) where: Base-Base interactions energy: -171.720 where: short stacking energy: -65.168 Base-Backbone interact. energy: -1.396 local terms energy: -75.778648 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -13.919 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -271.234964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.234964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.283583 (E_RNA) where: Base-Base interactions energy: -191.630 where: short stacking energy: -76.576 Base-Backbone interact. energy: -1.463 local terms energy: -78.190400 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.049 (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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -252.806699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.806699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.090262 (E_RNA) where: Base-Base interactions energy: -185.675 where: short stacking energy: -72.810 Base-Backbone interact. energy: 2.940 local terms energy: -70.356075 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -13.602 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -233.695575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.695575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.703550 (E_RNA) where: Base-Base interactions energy: -170.354 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.825 local terms energy: -62.524642 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -7.853 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: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -248.386932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.386932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.921662 (E_RNA) where: Base-Base interactions energy: -180.582 where: short stacking energy: -66.133 Base-Backbone interact. energy: -1.095 local terms energy: -67.245049 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -13.363 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -226.927427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.927427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.184428 (E_RNA) where: Base-Base interactions energy: -171.722 where: short stacking energy: -66.110 Base-Backbone interact. energy: -0.422 local terms energy: -55.041012 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -4.861 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -234.928333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.928333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.314712 (E_RNA) where: Base-Base interactions energy: -165.785 where: short stacking energy: -68.284 Base-Backbone interact. energy: -0.725 local terms energy: -68.804821 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -8.552 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -281.006501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.006501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.060998 (E_RNA) where: Base-Base interactions energy: -198.244 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.264 local terms energy: -82.553500 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -16.378 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -282.286032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.286032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.385254 (E_RNA) where: Base-Base interactions energy: -200.386 where: short stacking energy: -77.697 Base-Backbone interact. energy: -0.063 local terms energy: -81.936533 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -15.850 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -274.261978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.261978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.274326 (E_RNA) where: Base-Base interactions energy: -196.149 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.672 local terms energy: -77.453340 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -17.521 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: 119 Temperature: 1.050000 Total energy: -257.956203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.956203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.116180 (E_RNA) where: Base-Base interactions energy: -181.777 where: short stacking energy: -73.911 Base-Backbone interact. energy: -0.189 local terms energy: -76.151052 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -14.003 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -258.085464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.085464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.150830 (E_RNA) where: Base-Base interactions energy: -188.097 where: short stacking energy: -77.048 Base-Backbone interact. energy: 2.852 local terms energy: -72.905016 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -11.823 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: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -257.258243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.258243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.376910 (E_RNA) where: Base-Base interactions energy: -184.112 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.284 local terms energy: -72.980730 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -12.742 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: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -244.576250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.576250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.620768 (E_RNA) where: Base-Base interactions energy: -175.016 where: short stacking energy: -68.596 Base-Backbone interact. energy: -0.510 local terms energy: -69.094285 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -6.556 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -242.885573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.885573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.943161 (E_RNA) where: Base-Base interactions energy: -174.836 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.688 local terms energy: -67.419402 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -12.058 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: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -234.792074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.792074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.929269 (E_RNA) where: Base-Base interactions energy: -168.438 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.574 local terms energy: -65.917123 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -8.427 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -232.944891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.944891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.170745 (E_RNA) where: Base-Base interactions energy: -171.968 where: short stacking energy: -60.583 Base-Backbone interact. energy: 0.241 local terms energy: -61.443696 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -8.134 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: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -284.546954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.546954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.657424 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.532 local terms energy: -86.979907 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -18.928 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -282.344627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.344627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.401057 (E_RNA) where: Base-Base interactions energy: -202.366 where: short stacking energy: -77.442 Base-Backbone interact. energy: -0.627 local terms energy: -79.407430 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -14.675 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -269.944246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.944246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.010178 (E_RNA) where: Base-Base interactions energy: -195.858 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.386 local terms energy: -73.766031 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -14.967 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -273.880679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.880679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.951812 (E_RNA) where: Base-Base interactions energy: -185.824 where: short stacking energy: -74.835 Base-Backbone interact. energy: -0.260 local terms energy: -87.868172 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -19.704 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -264.859799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.859799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.975657 (E_RNA) where: Base-Base interactions energy: -185.065 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.453 local terms energy: -79.457281 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -14.148 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: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -253.810226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.810226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.846691 (E_RNA) where: Base-Base interactions energy: -177.872 where: short stacking energy: -59.660 Base-Backbone interact. energy: -0.352 local terms energy: -75.622729 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -11.994 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -245.379048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.379048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.755466 (E_RNA) where: Base-Base interactions energy: -174.758 where: short stacking energy: -61.974 Base-Backbone interact. energy: -0.749 local terms energy: -70.249306 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -7.961 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -232.687512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.687512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.153155 (E_RNA) where: Base-Base interactions energy: -161.084 where: short stacking energy: -60.535 Base-Backbone interact. energy: -1.080 local terms energy: -70.989284 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -10.986 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -225.171115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.171115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.330927 (E_RNA) where: Base-Base interactions energy: -164.341 where: short stacking energy: -61.493 Base-Backbone interact. energy: -1.955 local terms energy: -59.034973 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -5.101 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -7.284 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: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -229.257275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.257275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.518616 (E_RNA) where: Base-Base interactions energy: -169.241 where: short stacking energy: -64.003 Base-Backbone interact. energy: 3.582 local terms energy: -63.858927 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -7.822 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: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -287.832055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.832055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.026369 (E_RNA) where: Base-Base interactions energy: -203.283 where: short stacking energy: -82.842 Base-Backbone interact. energy: -0.072 local terms energy: -84.670670 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -17.440 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: 121 Temperature: 0.950000 Total energy: -279.664150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.664150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.788547 (E_RNA) where: Base-Base interactions energy: -190.276 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.005 local terms energy: -89.507860 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -18.562 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: 121 Temperature: 1.000000 Total energy: -275.373519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.373519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.426467 (E_RNA) where: Base-Base interactions energy: -192.618 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.374 local terms energy: -82.434260 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -12.905 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: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -263.440306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.440306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.481529 (E_RNA) where: Base-Base interactions energy: -187.849 where: short stacking energy: -74.636 Base-Backbone interact. energy: -0.979 local terms energy: -74.654034 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.041 (S_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: -260.903467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.903467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.009166 (E_RNA) where: Base-Base interactions energy: -187.026 where: short stacking energy: -71.699 Base-Backbone interact. energy: -0.625 local terms energy: -73.358083 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -13.409 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -244.987804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.987804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.369064 (E_RNA) where: Base-Base interactions energy: -169.494 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.043 local terms energy: -75.831479 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -8.640 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: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -249.763669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.763669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.786921 (E_RNA) where: Base-Base interactions energy: -184.169 where: short stacking energy: -73.579 Base-Backbone interact. energy: -0.280 local terms energy: -65.338105 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -9.448 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -234.078627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.078627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093906 (E_RNA) where: Base-Base interactions energy: -172.209 where: short stacking energy: -63.548 Base-Backbone interact. energy: 0.491 local terms energy: -62.375796 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.015 (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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -229.541487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.541487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.604877 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -63.222 Base-Backbone interact. energy: -0.576 local terms energy: -55.604142 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -6.312 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: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -237.516717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.516717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.139968 (E_RNA) where: Base-Base interactions energy: -170.108 where: short stacking energy: -69.938 Base-Backbone interact. energy: 0.395 local terms energy: -68.427221 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -10.879 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -285.669197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.669197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.765203 (E_RNA) where: Base-Base interactions energy: -201.721 where: short stacking energy: -81.674 Base-Backbone interact. energy: -0.189 local terms energy: -83.855194 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -18.798 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -275.961755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.961755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.006054 (E_RNA) where: Base-Base interactions energy: -193.516 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.034 local terms energy: -82.455889 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.044 (S_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: 122 Temperature: 1.000000 Total energy: -274.863128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.863128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.035020 (E_RNA) where: Base-Base interactions energy: -189.351 where: short stacking energy: -80.889 Base-Backbone interact. energy: -0.135 local terms energy: -85.549044 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -14.944 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: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -271.404619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.404619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.610659 (E_RNA) where: Base-Base interactions energy: -188.658 where: short stacking energy: -78.688 Base-Backbone interact. energy: -1.417 local terms energy: -81.536349 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -15.900 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -250.207860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.207860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.215502 (E_RNA) where: Base-Base interactions energy: -181.814 where: short stacking energy: -64.069 Base-Backbone interact. energy: -0.582 local terms energy: -67.819400 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -8.676 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -262.083067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.083067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.090330 (E_RNA) where: Base-Base interactions energy: -185.673 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.015 local terms energy: -76.401876 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -15.037 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -237.545927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.545927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.696410 (E_RNA) where: Base-Base interactions energy: -178.236 where: short stacking energy: -63.365 Base-Backbone interact. energy: -0.166 local terms energy: -59.294377 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -5.746 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -250.962948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.962948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.128185 (E_RNA) where: Base-Base interactions energy: -181.800 where: short stacking energy: -66.486 Base-Backbone interact. energy: -0.074 local terms energy: -69.254369 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -9.439 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -223.663449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.663449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.489339 (E_RNA) where: Base-Base interactions energy: -166.630 where: short stacking energy: -66.503 Base-Backbone interact. energy: -1.130 local terms energy: -56.729099 where: bonds (distance) C4'-P energy: -8.930 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: 0.826 (S_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: 122 Temperature: 1.350000 Total energy: -247.325735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.325735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.518177 (E_RNA) where: Base-Base interactions energy: -173.211 where: short stacking energy: -66.703 Base-Backbone interact. energy: -0.419 local terms energy: -73.887762 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -10.674 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -283.228702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.228702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.266681 (E_RNA) where: Base-Base interactions energy: -191.246 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.669 local terms energy: -91.350972 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -20.521 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -275.518335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.518335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.663482 (E_RNA) where: Base-Base interactions energy: -195.485 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.099 local terms energy: -80.079256 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -14.285 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -282.301712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.301712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.395144 (E_RNA) where: Base-Base interactions energy: -200.564 where: short stacking energy: -82.968 Base-Backbone interact. energy: 1.409 local terms energy: -83.239975 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -15.230 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -265.999003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.999003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.033141 (E_RNA) where: Base-Base interactions energy: -192.209 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.193 local terms energy: -73.631091 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -12.495 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: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -256.652119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.652119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.670431 (E_RNA) where: Base-Base interactions energy: -184.295 where: short stacking energy: -63.983 Base-Backbone interact. energy: -1.282 local terms energy: -71.093510 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -9.053 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -245.569593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.569593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.754969 (E_RNA) where: Base-Base interactions energy: -179.670 where: short stacking energy: -65.455 Base-Backbone interact. energy: 0.143 local terms energy: -66.227958 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -9.184 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: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -261.581065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.581065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.607231 (E_RNA) where: Base-Base interactions energy: -187.520 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.355 local terms energy: -73.732168 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -11.651 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: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -236.424547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.424547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.205792 (E_RNA) where: Base-Base interactions energy: -169.825 where: short stacking energy: -69.059 Base-Backbone interact. energy: -0.016 local terms energy: -67.364141 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -13.151 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -233.678257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.678257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.758584 (E_RNA) where: Base-Base interactions energy: -175.615 where: short stacking energy: -61.494 Base-Backbone interact. energy: 0.708 local terms energy: -58.850718 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -11.063 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -230.470389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.470389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.631775 (E_RNA) where: Base-Base interactions energy: -163.990 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.681 local terms energy: -65.961194 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -9.532 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: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -282.264557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.264557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.308553 (E_RNA) where: Base-Base interactions energy: -202.399 where: short stacking energy: -81.422 Base-Backbone interact. energy: -0.379 local terms energy: -79.530167 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.044 (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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -275.795189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.795189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.870038 (E_RNA) where: Base-Base interactions energy: -194.948 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.234 local terms energy: -80.688274 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -16.079 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -282.042877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.042877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.242343 (E_RNA) where: Base-Base interactions energy: -196.692 where: short stacking energy: -79.975 Base-Backbone interact. energy: -0.213 local terms energy: -85.336808 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -17.703 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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -278.949903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.949903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.219036 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.267 local terms energy: -79.759767 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -19.482 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -255.728668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.728668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.968320 (E_RNA) where: Base-Base interactions energy: -187.970 where: short stacking energy: -71.705 Base-Backbone interact. energy: -0.137 local terms energy: -67.860977 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -9.325 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -242.481447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.481447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.518971 (E_RNA) where: Base-Base interactions energy: -170.271 where: short stacking energy: -61.007 Base-Backbone interact. energy: -0.443 local terms energy: -71.804516 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -11.238 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -257.005588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.005588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.016506 (E_RNA) where: Base-Base interactions energy: -187.305 where: short stacking energy: -76.420 Base-Backbone interact. energy: -0.349 local terms energy: -69.362618 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -12.701 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -235.595858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.595858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.157707 (E_RNA) where: Base-Base interactions energy: -175.006 where: short stacking energy: -64.369 Base-Backbone interact. energy: -0.879 local terms energy: -60.272902 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -7.639 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -241.918362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.918362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.001676 (E_RNA) where: Base-Base interactions energy: -174.666 where: short stacking energy: -66.098 Base-Backbone interact. energy: 1.301 local terms energy: -68.636424 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -9.570 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -233.652151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.652151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.696520 (E_RNA) where: Base-Base interactions energy: -170.915 where: short stacking energy: -63.193 Base-Backbone interact. energy: -0.410 local terms energy: -62.372165 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.044 (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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -277.460421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.460421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.566615 (E_RNA) where: Base-Base interactions energy: -198.417 where: short stacking energy: -76.106 Base-Backbone interact. energy: 1.100 local terms energy: -80.249917 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -10.933 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -289.376984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.376984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.403469 (E_RNA) where: Base-Base interactions energy: -203.165 where: short stacking energy: -83.344 Base-Backbone interact. energy: -0.439 local terms energy: -85.799199 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -18.086 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -277.569999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.569999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.619809 (E_RNA) where: Base-Base interactions energy: -194.604 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.060 local terms energy: -82.955618 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.050 (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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -277.967470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.967470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.971861 (E_RNA) where: Base-Base interactions energy: -190.796 where: short stacking energy: -79.210 Base-Backbone interact. energy: -0.547 local terms energy: -86.628762 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -20.258 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: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -262.783258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.783258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.942500 (E_RNA) where: Base-Base interactions energy: -189.522 where: short stacking energy: -75.340 Base-Backbone interact. energy: -0.373 local terms energy: -73.047617 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -13.390 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -254.234540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.234540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.277268 (E_RNA) where: Base-Base interactions energy: -172.494 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.430 local terms energy: -81.353678 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -11.774 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -247.730440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.730440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.761224 (E_RNA) where: Base-Base interactions energy: -180.094 where: short stacking energy: -71.155 Base-Backbone interact. energy: -1.123 local terms energy: -66.543544 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -6.972 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -236.138667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.138667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.565437 (E_RNA) where: Base-Base interactions energy: -169.715 where: short stacking energy: -61.186 Base-Backbone interact. energy: -0.413 local terms energy: -66.437907 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -6.915 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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -225.187329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.187329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.666519 (E_RNA) where: Base-Base interactions energy: -154.245 where: short stacking energy: -57.812 Base-Backbone interact. energy: -1.072 local terms energy: -70.349254 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -12.238 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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -238.363800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.363800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.511984 (E_RNA) where: Base-Base interactions energy: -177.121 where: short stacking energy: -67.066 Base-Backbone interact. energy: 0.420 local terms energy: -61.810724 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -7.909 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -289.328380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.328380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.328380 (E_RNA) where: Base-Base interactions energy: -202.568 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.010 local terms energy: -86.750493 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -19.237 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -273.069654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.069654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.153987 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -77.114 Base-Backbone interact. energy: -1.089 local terms energy: -77.916466 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -18.011 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -271.435891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.435891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.435891 (E_RNA) where: Base-Base interactions energy: -192.437 where: short stacking energy: -73.165 Base-Backbone interact. energy: -1.237 local terms energy: -77.761741 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -14.369 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -286.681394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.681394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.683027 (E_RNA) where: Base-Base interactions energy: -200.219 where: short stacking energy: -82.597 Base-Backbone interact. energy: -0.477 local terms energy: -85.986421 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.002 (S_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: 126 Temperature: 1.100000 Total energy: -269.083407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.083407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.089477 (E_RNA) where: Base-Base interactions energy: -197.672 where: short stacking energy: -73.257 Base-Backbone interact. energy: -0.252 local terms energy: -71.165552 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.006 (S_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: 126 Temperature: 1.150000 Total energy: -249.333284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.333284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.457668 (E_RNA) where: Base-Base interactions energy: -185.594 where: short stacking energy: -70.907 Base-Backbone interact. energy: -1.412 local terms energy: -62.451141 where: bonds (distance) C4'-P energy: -5.428 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -14.031 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -240.774221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.774221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.837985 (E_RNA) where: Base-Base interactions energy: -171.838 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.842 local terms energy: -68.157430 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -7.577 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -229.425162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.425162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.605713 (E_RNA) where: Base-Base interactions energy: -168.490 where: short stacking energy: -61.852 Base-Backbone interact. energy: 0.161 local terms energy: -61.276082 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -5.604 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -212.434981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.434981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.710280 (E_RNA) where: Base-Base interactions energy: -156.951 where: short stacking energy: -59.313 Base-Backbone interact. energy: -0.112 local terms energy: -55.647113 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -4.528 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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -218.738732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.738732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.794597 (E_RNA) where: Base-Base interactions energy: -163.022 where: short stacking energy: -60.917 Base-Backbone interact. energy: 3.039 local terms energy: -58.811393 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -7.402 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -290.752311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.752311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.867359 (E_RNA) where: Base-Base interactions energy: -199.232 where: short stacking energy: -83.554 Base-Backbone interact. energy: -0.510 local terms energy: -91.125454 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -16.625 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -278.075103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.075103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.115196 (E_RNA) where: Base-Base interactions energy: -196.114 where: short stacking energy: -81.495 Base-Backbone interact. energy: -0.201 local terms energy: -81.800144 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -13.138 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: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -277.221543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.221543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.288902 (E_RNA) where: Base-Base interactions energy: -192.020 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.003 local terms energy: -85.265222 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -14.543 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: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -267.064164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.064164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.076479 (E_RNA) where: Base-Base interactions energy: -190.647 where: short stacking energy: -75.274 Base-Backbone interact. energy: -0.239 local terms energy: -76.191341 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -15.493 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: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -258.846394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.846394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.846394 (E_RNA) where: Base-Base interactions energy: -190.200 where: short stacking energy: -81.462 Base-Backbone interact. energy: 1.820 local terms energy: -70.466441 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -13.648 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: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -249.101405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.101405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.209897 (E_RNA) where: Base-Base interactions energy: -178.310 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.429 local terms energy: -70.470106 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -7.402 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -249.237563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.237563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.420902 (E_RNA) where: Base-Base interactions energy: -180.775 where: short stacking energy: -65.624 Base-Backbone interact. energy: 4.416 local terms energy: -73.061821 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -7.450 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -233.956483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.956483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.068758 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -65.345 Base-Backbone interact. energy: -0.360 local terms energy: -67.485629 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -7.921 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -231.148020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.148020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.154280 (E_RNA) where: Base-Base interactions energy: -168.583 where: short stacking energy: -59.573 Base-Backbone interact. energy: -0.558 local terms energy: -62.013263 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.006 (S_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: 127 Temperature: 1.350000 Total energy: -216.405458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.405458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.738960 (E_RNA) where: Base-Base interactions energy: -153.077 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.410 local terms energy: -63.251664 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -6.428 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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -294.785655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.785655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.872794 (E_RNA) where: Base-Base interactions energy: -201.296 where: short stacking energy: -81.716 Base-Backbone interact. energy: -0.523 local terms energy: -93.054071 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -22.297 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -275.197496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.197496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.292706 (E_RNA) where: Base-Base interactions energy: -194.057 where: short stacking energy: -80.019 Base-Backbone interact. energy: -1.316 local terms energy: -79.919458 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -20.213 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -278.152958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.152958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.253382 (E_RNA) where: Base-Base interactions energy: -199.052 where: short stacking energy: -73.283 Base-Backbone interact. energy: 0.500 local terms energy: -79.701468 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -13.611 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -269.666212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.666212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.809937 (E_RNA) where: Base-Base interactions energy: -190.364 where: short stacking energy: -75.409 Base-Backbone interact. energy: -0.161 local terms energy: -79.284709 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -16.010 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -248.475175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.475175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.515267 (E_RNA) where: Base-Base interactions energy: -176.747 where: short stacking energy: -68.755 Base-Backbone interact. energy: -0.861 local terms energy: -70.907159 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -10.578 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -257.934270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.934270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.020777 (E_RNA) where: Base-Base interactions energy: -178.710 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.360 local terms energy: -78.950916 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -15.702 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -252.840873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.840873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.049410 (E_RNA) where: Base-Base interactions energy: -188.687 where: short stacking energy: -71.121 Base-Backbone interact. energy: -1.287 local terms energy: -63.075391 where: bonds (distance) C4'-P energy: -8.488 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -12.262 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: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -233.982993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.982993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.121342 (E_RNA) where: Base-Base interactions energy: -166.612 where: short stacking energy: -64.189 Base-Backbone interact. energy: -1.294 local terms energy: -66.215158 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -9.830 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -233.042974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.042974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.084228 (E_RNA) where: Base-Base interactions energy: -168.051 where: short stacking energy: -67.875 Base-Backbone interact. energy: 0.954 local terms energy: -65.987443 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.041 (S_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: 128 Temperature: 1.350000 Total energy: -218.021115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.021115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.332118 (E_RNA) where: Base-Base interactions energy: -153.668 where: short stacking energy: -53.897 Base-Backbone interact. energy: 1.194 local terms energy: -65.858567 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -4.897 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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -295.750379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.750379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.783123 (E_RNA) where: Base-Base interactions energy: -205.772 where: short stacking energy: -88.804 Base-Backbone interact. energy: -1.762 local terms energy: -88.248805 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -18.362 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: 129 Temperature: 0.950000 Total energy: -285.280130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.280130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.356464 (E_RNA) where: Base-Base interactions energy: -201.177 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.413 local terms energy: -83.766713 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.076 (S_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: -271.868915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.868915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.891586 (E_RNA) where: Base-Base interactions energy: -191.293 where: short stacking energy: -77.670 Base-Backbone interact. energy: -0.051 local terms energy: -80.547343 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -17.558 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -272.970718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.970718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.047526 (E_RNA) where: Base-Base interactions energy: -195.515 where: short stacking energy: -79.470 Base-Backbone interact. energy: 0.460 local terms energy: -77.992317 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -19.360 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -253.030398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.030398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.064880 (E_RNA) where: Base-Base interactions energy: -180.803 where: short stacking energy: -63.621 Base-Backbone interact. energy: 0.322 local terms energy: -72.583222 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -8.317 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: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -257.226187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.226187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.323716 (E_RNA) where: Base-Base interactions energy: -185.063 where: short stacking energy: -72.499 Base-Backbone interact. energy: -1.333 local terms energy: -70.927326 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -9.565 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -254.554730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.554730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.719336 (E_RNA) where: Base-Base interactions energy: -182.977 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.389 local terms energy: -71.353276 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -13.454 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -242.959767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.959767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.226184 (E_RNA) where: Base-Base interactions energy: -176.948 where: short stacking energy: -74.704 Base-Backbone interact. energy: 1.141 local terms energy: -67.419466 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -11.376 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -224.629686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.629686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.764105 (E_RNA) where: Base-Base interactions energy: -165.237 where: short stacking energy: -59.073 Base-Backbone interact. energy: 3.555 local terms energy: -63.082087 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -12.898 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -231.459983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.459983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.586323 (E_RNA) where: Base-Base interactions energy: -160.017 where: short stacking energy: -60.160 Base-Backbone interact. energy: -0.693 local terms energy: -70.875414 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -9.313 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: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -282.037505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.037505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.080171 (E_RNA) where: Base-Base interactions energy: -197.167 where: short stacking energy: -82.313 Base-Backbone interact. energy: 0.583 local terms energy: -85.495925 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -15.220 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: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -281.198774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.198774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.198774 (E_RNA) where: Base-Base interactions energy: -207.885 where: short stacking energy: -80.904 Base-Backbone interact. energy: 0.469 local terms energy: -73.782372 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -11.204 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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -266.233238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.233238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.251116 (E_RNA) where: Base-Base interactions energy: -193.823 where: short stacking energy: -79.161 Base-Backbone interact. energy: 2.959 local terms energy: -75.387517 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -15.171 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: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -266.788490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.788490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.919243 (E_RNA) where: Base-Base interactions energy: -190.725 where: short stacking energy: -74.619 Base-Backbone interact. energy: -1.206 local terms energy: -74.989058 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -13.512 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: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -245.712584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.712584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.840283 (E_RNA) where: Base-Base interactions energy: -179.749 where: short stacking energy: -68.352 Base-Backbone interact. energy: -1.425 local terms energy: -64.665742 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -12.351 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -244.479887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.479887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.529300 (E_RNA) where: Base-Base interactions energy: -172.939 where: short stacking energy: -60.672 Base-Backbone interact. energy: 1.672 local terms energy: -73.262196 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.049 (S_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: 130 Temperature: 1.200000 Total energy: -257.049964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.049964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.140654 (E_RNA) where: Base-Base interactions energy: -184.057 where: short stacking energy: -74.692 Base-Backbone interact. energy: 2.424 local terms energy: -75.507543 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -10.993 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -240.727861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.727861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.765430 (E_RNA) where: Base-Base interactions energy: -171.908 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.412 local terms energy: -68.445499 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -10.697 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: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -228.816401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.816401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.986020 (E_RNA) where: Base-Base interactions energy: -171.521 where: short stacking energy: -66.967 Base-Backbone interact. energy: 4.747 local terms energy: -62.211963 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -10.425 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -238.653403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.653403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.702863 (E_RNA) where: Base-Base interactions energy: -171.538 where: short stacking energy: -65.657 Base-Backbone interact. energy: -1.163 local terms energy: -66.001414 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 0.049 (S_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: 131 Temperature: 0.900000 Total energy: -290.729091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.729091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.800630 (E_RNA) where: Base-Base interactions energy: -201.957 where: short stacking energy: -82.545 Base-Backbone interact. energy: -0.160 local terms energy: -88.683700 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -19.810 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -274.438039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.438039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.478245 (E_RNA) where: Base-Base interactions energy: -186.736 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.582 local terms energy: -87.160540 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -16.159 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -277.938292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.938292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.031103 (E_RNA) where: Base-Base interactions energy: -194.831 where: short stacking energy: -72.620 Base-Backbone interact. energy: 0.240 local terms energy: -83.439448 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -16.339 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -257.875099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.875099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.089131 (E_RNA) where: Base-Base interactions energy: -182.041 where: short stacking energy: -70.300 Base-Backbone interact. energy: -0.685 local terms energy: -75.362797 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -12.751 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -258.893756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.893756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.994958 (E_RNA) where: Base-Base interactions energy: -189.631 where: short stacking energy: -75.428 Base-Backbone interact. energy: -0.713 local terms energy: -68.650791 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -9.889 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -256.610282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.610282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.920544 (E_RNA) where: Base-Base interactions energy: -185.468 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.504 local terms energy: -70.948652 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -13.767 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -245.918005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.918005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.055000 (E_RNA) where: Base-Base interactions energy: -178.180 where: short stacking energy: -64.076 Base-Backbone interact. energy: -0.503 local terms energy: -67.372121 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -9.784 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -239.428971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.428971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.645532 (E_RNA) where: Base-Base interactions energy: -170.461 where: short stacking energy: -64.634 Base-Backbone interact. energy: 1.113 local terms energy: -70.297788 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -9.116 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -242.866901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.866901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.226667 (E_RNA) where: Base-Base interactions energy: -173.539 where: short stacking energy: -75.373 Base-Backbone interact. energy: -0.495 local terms energy: -69.192738 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -11.772 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -236.791071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.791071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.905044 (E_RNA) where: Base-Base interactions energy: -179.098 where: short stacking energy: -67.714 Base-Backbone interact. energy: -1.269 local terms energy: -56.538559 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -6.980 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -288.482732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.482732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.635189 (E_RNA) where: Base-Base interactions energy: -199.839 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.954 local terms energy: -87.841930 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -18.341 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -278.352539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.352539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.368337 (E_RNA) where: Base-Base interactions energy: -196.979 where: short stacking energy: -81.355 Base-Backbone interact. energy: -0.140 local terms energy: -81.249340 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.016 (S_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: 132 Temperature: 1.000000 Total energy: -288.010315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.010315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.041910 (E_RNA) where: Base-Base interactions energy: -207.473 where: short stacking energy: -86.507 Base-Backbone interact. energy: -0.437 local terms energy: -80.132106 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -19.113 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -259.101762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.101762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.173520 (E_RNA) where: Base-Base interactions energy: -193.666 where: short stacking energy: -74.749 Base-Backbone interact. energy: 1.360 local terms energy: -66.867652 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -12.084 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -253.474065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.474065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.527712 (E_RNA) where: Base-Base interactions energy: -179.067 where: short stacking energy: -68.581 Base-Backbone interact. energy: -1.674 local terms energy: -72.786941 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -9.482 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: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -259.906599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.906599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.985615 (E_RNA) where: Base-Base interactions energy: -185.531 where: short stacking energy: -75.447 Base-Backbone interact. energy: 0.472 local terms energy: -74.926108 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -19.687 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -247.319922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.319922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.360114 (E_RNA) where: Base-Base interactions energy: -180.891 where: short stacking energy: -69.509 Base-Backbone interact. energy: -1.133 local terms energy: -65.336163 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -13.377 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: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -232.125291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.125291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149484 (E_RNA) where: Base-Base interactions energy: -168.576 where: short stacking energy: -70.806 Base-Backbone interact. energy: 0.238 local terms energy: -63.811306 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -14.852 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -237.111678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.111678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.306141 (E_RNA) where: Base-Base interactions energy: -182.111 where: short stacking energy: -67.056 Base-Backbone interact. energy: 1.930 local terms energy: -57.126033 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -8.920 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: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -237.157417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.157417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.252575 (E_RNA) where: Base-Base interactions energy: -167.606 where: short stacking energy: -62.436 Base-Backbone interact. energy: -0.241 local terms energy: -69.406318 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -9.663 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -283.786064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.786064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.033350 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -84.366 Base-Backbone interact. energy: 0.197 local terms energy: -85.056252 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -21.960 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -283.342643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.342643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.684482 (E_RNA) where: Base-Base interactions energy: -200.873 where: short stacking energy: -74.485 Base-Backbone interact. energy: -0.628 local terms energy: -82.183071 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -10.240 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -277.430372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.430372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.515526 (E_RNA) where: Base-Base interactions energy: -198.872 where: short stacking energy: -72.385 Base-Backbone interact. energy: 0.223 local terms energy: -78.866684 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -16.500 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: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -256.012572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.012572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.187774 (E_RNA) where: Base-Base interactions energy: -190.762 where: short stacking energy: -72.490 Base-Backbone interact. energy: -0.374 local terms energy: -65.051323 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -9.018 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -252.988251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.988251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.173205 (E_RNA) where: Base-Base interactions energy: -179.841 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.898 local terms energy: -72.434238 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -12.137 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -245.729366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.729366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.135573 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -71.027 Base-Backbone interact. energy: 2.063 local terms energy: -66.500002 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -8.286 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -259.583179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.599588 (E_RNA) where: Base-Base interactions energy: -183.644 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.449 local terms energy: -75.506216 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.016 (S_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: 133 Temperature: 1.250000 Total energy: -232.976642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.976642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.041569 (E_RNA) where: Base-Base interactions energy: -170.469 where: short stacking energy: -65.335 Base-Backbone interact. energy: -0.076 local terms energy: -62.497277 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -10.003 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: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -229.558698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.558698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.695365 (E_RNA) where: Base-Base interactions energy: -160.222 where: short stacking energy: -64.410 Base-Backbone interact. energy: -1.022 local terms energy: -68.451321 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -12.253 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -231.998272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.998272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.137703 (E_RNA) where: Base-Base interactions energy: -155.080 where: short stacking energy: -56.794 Base-Backbone interact. energy: -0.178 local terms energy: -76.879882 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -7.171 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -288.813478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.813478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.824069 (E_RNA) where: Base-Base interactions energy: -206.137 where: short stacking energy: -83.843 Base-Backbone interact. energy: -0.849 local terms energy: -81.838353 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -15.681 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: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -284.353446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.353446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.499624 (E_RNA) where: Base-Base interactions energy: -204.558 where: short stacking energy: -82.770 Base-Backbone interact. energy: -0.536 local terms energy: -79.405584 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -19.579 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -264.490680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.490680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.575498 (E_RNA) where: Base-Base interactions energy: -190.834 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.881 local terms energy: -72.860535 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -10.241 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -273.100759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.100759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.207414 (E_RNA) where: Base-Base interactions energy: -193.305 where: short stacking energy: -75.339 Base-Backbone interact. energy: -0.366 local terms energy: -79.536487 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -15.294 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -251.156935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.156935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.280758 (E_RNA) where: Base-Base interactions energy: -183.215 where: short stacking energy: -72.530 Base-Backbone interact. energy: 0.144 local terms energy: -68.209684 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -10.764 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -243.489957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.489957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.816200 (E_RNA) where: Base-Base interactions energy: -174.610 where: short stacking energy: -66.318 Base-Backbone interact. energy: 1.230 local terms energy: -70.436006 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -10.205 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: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -259.364026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.364026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.430561 (E_RNA) where: Base-Base interactions energy: -184.373 where: short stacking energy: -79.209 Base-Backbone interact. energy: -0.529 local terms energy: -74.528845 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -17.530 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -236.558310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.558310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.155951 (E_RNA) where: Base-Base interactions energy: -172.323 where: short stacking energy: -69.468 Base-Backbone interact. energy: 1.042 local terms energy: -65.874720 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -13.388 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -216.142602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.142602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.611146 (E_RNA) where: Base-Base interactions energy: -144.214 where: short stacking energy: -60.063 Base-Backbone interact. energy: 0.433 local terms energy: -72.829935 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -11.944 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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -237.978917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.978917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.094456 (E_RNA) where: Base-Base interactions energy: -166.757 where: short stacking energy: -60.407 Base-Backbone interact. energy: -0.123 local terms energy: -71.214098 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -9.345 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -285.415364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.415364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.559484 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -80.439 Base-Backbone interact. energy: -1.171 local terms energy: -82.347586 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -15.755 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -284.583318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.583318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.626088 (E_RNA) where: Base-Base interactions energy: -205.233 where: short stacking energy: -79.428 Base-Backbone interact. energy: 0.071 local terms energy: -79.463612 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -14.793 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -261.348865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.348865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.483591 (E_RNA) where: Base-Base interactions energy: -186.267 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.891 local terms energy: -74.325923 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -9.369 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -268.279115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.279115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.299851 (E_RNA) where: Base-Base interactions energy: -193.446 where: short stacking energy: -82.247 Base-Backbone interact. energy: -0.461 local terms energy: -74.393333 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -17.286 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -252.200377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.200377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.567486 (E_RNA) where: Base-Base interactions energy: -180.699 where: short stacking energy: -72.500 Base-Backbone interact. energy: -0.444 local terms energy: -71.424288 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -13.624 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -269.320374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.320374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.482553 (E_RNA) where: Base-Base interactions energy: -186.068 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.349 local terms energy: -83.065667 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -14.676 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -245.308790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.308790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.308790 (E_RNA) where: Base-Base interactions energy: -182.147 where: short stacking energy: -70.601 Base-Backbone interact. energy: -0.354 local terms energy: -62.808658 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -8.668 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -237.996751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.996751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.124687 (E_RNA) where: Base-Base interactions energy: -170.878 where: short stacking energy: -63.016 Base-Backbone interact. energy: 0.131 local terms energy: -67.377915 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -13.033 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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -229.838469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.838469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.981191 (E_RNA) where: Base-Base interactions energy: -177.238 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.473 local terms energy: -52.270093 where: bonds (distance) C4'-P energy: -6.841 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -8.856 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -239.918622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.918622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.999123 (E_RNA) where: Base-Base interactions energy: -170.489 where: short stacking energy: -66.702 Base-Backbone interact. energy: 1.415 local terms energy: -70.925749 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -18.916 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: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -288.367694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.367694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.436679 (E_RNA) where: Base-Base interactions energy: -204.296 where: short stacking energy: -81.826 Base-Backbone interact. energy: -0.025 local terms energy: -84.115163 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -14.112 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -286.315027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.315027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.371103 (E_RNA) where: Base-Base interactions energy: -197.662 where: short stacking energy: -73.952 Base-Backbone interact. energy: -1.509 local terms energy: -87.200616 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -14.037 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -270.138795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.138795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.282750 (E_RNA) where: Base-Base interactions energy: -194.227 where: short stacking energy: -80.344 Base-Backbone interact. energy: -0.811 local terms energy: -75.245191 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -16.299 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -257.597788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.597788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.712939 (E_RNA) where: Base-Base interactions energy: -184.259 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.766 local terms energy: -72.688601 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -10.039 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -262.923051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.923051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.050746 (E_RNA) where: Base-Base interactions energy: -187.553 where: short stacking energy: -69.843 Base-Backbone interact. energy: -0.325 local terms energy: -75.172528 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -13.029 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -240.922620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.922620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.947624 (E_RNA) where: Base-Base interactions energy: -170.442 where: short stacking energy: -68.622 Base-Backbone interact. energy: -1.299 local terms energy: -69.207029 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.025 (S_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: 136 Temperature: 1.200000 Total energy: -247.043802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.043802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.204971 (E_RNA) where: Base-Base interactions energy: -176.875 where: short stacking energy: -70.022 Base-Backbone interact. energy: 0.033 local terms energy: -70.363641 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -12.366 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -245.445651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.445651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.681988 (E_RNA) where: Base-Base interactions energy: -179.853 where: short stacking energy: -75.361 Base-Backbone interact. energy: -0.179 local terms energy: -65.650010 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -14.287 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: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -248.111574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.111574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.226370 (E_RNA) where: Base-Base interactions energy: -184.846 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.312 local terms energy: -63.068686 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -3.050 tors. eta vs tors. theta energy: -16.065 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -227.400407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.400407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.711243 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -66.304 Base-Backbone interact. energy: 0.450 local terms energy: -59.857916 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -11.018 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: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -285.776444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.776444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.987518 (E_RNA) where: Base-Base interactions energy: -199.140 where: short stacking energy: -73.917 Base-Backbone interact. energy: -0.456 local terms energy: -86.391382 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -19.140 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: 137 Temperature: 0.950000 Total energy: -276.594313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.594313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.594313 (E_RNA) where: Base-Base interactions energy: -196.495 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.170 local terms energy: -79.929482 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -14.999 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: 137 Temperature: 1.000000 Total energy: -275.404568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.404568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.420315 (E_RNA) where: Base-Base interactions energy: -192.409 where: short stacking energy: -77.104 Base-Backbone interact. energy: -0.427 local terms energy: -82.584338 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.016 (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: 137 Temperature: 1.050000 Total energy: -260.949773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.949773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.061474 (E_RNA) where: Base-Base interactions energy: -186.656 where: short stacking energy: -68.953 Base-Backbone interact. energy: -1.797 local terms energy: -72.608822 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -10.652 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -240.952245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.952245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.014068 (E_RNA) where: Base-Base interactions energy: -174.734 where: short stacking energy: -66.733 Base-Backbone interact. energy: -0.331 local terms energy: -65.949101 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -10.309 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -242.948073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.948073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.055003 (E_RNA) where: Base-Base interactions energy: -177.776 where: short stacking energy: -68.096 Base-Backbone interact. energy: -1.409 local terms energy: -63.869986 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -5.656 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -233.278640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.278640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.313778 (E_RNA) where: Base-Base interactions energy: -172.851 where: short stacking energy: -65.160 Base-Backbone interact. energy: -1.434 local terms energy: -59.028969 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -8.377 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -243.811621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.811621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.854310 (E_RNA) where: Base-Base interactions energy: -172.457 where: short stacking energy: -62.567 Base-Backbone interact. energy: -1.280 local terms energy: -70.117709 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -11.424 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -231.818501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.818501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.063159 (E_RNA) where: Base-Base interactions energy: -165.813 where: short stacking energy: -66.896 Base-Backbone interact. energy: 0.630 local terms energy: -66.880652 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -12.216 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -222.107048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.107048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.423163 (E_RNA) where: Base-Base interactions energy: -158.153 where: short stacking energy: -56.677 Base-Backbone interact. energy: 0.747 local terms energy: -65.017088 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -12.408 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: 138 Temperature: 0.900000 Total energy: -283.141094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.141094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.198708 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.062 local terms energy: -85.665743 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -14.286 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -286.060034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.060034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.308109 (E_RNA) where: Base-Base interactions energy: -203.868 where: short stacking energy: -79.209 Base-Backbone interact. energy: -0.728 local terms energy: -81.712277 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -17.262 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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -282.765573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.765573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.942478 (E_RNA) where: Base-Base interactions energy: -197.985 where: short stacking energy: -84.840 Base-Backbone interact. energy: -0.473 local terms energy: -84.484523 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -18.358 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: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -269.733584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.733584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.990896 (E_RNA) where: Base-Base interactions energy: -187.268 where: short stacking energy: -76.537 Base-Backbone interact. energy: 0.540 local terms energy: -83.262733 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -17.326 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -242.908099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.908099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.089868 (E_RNA) where: Base-Base interactions energy: -173.642 where: short stacking energy: -65.025 Base-Backbone interact. energy: -1.338 local terms energy: -68.109885 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -8.987 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -255.921734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.921734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.062435 (E_RNA) where: Base-Base interactions energy: -185.005 where: short stacking energy: -67.974 Base-Backbone interact. energy: -2.637 local terms energy: -68.421138 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -10.726 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -245.440842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.440842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.664219 (E_RNA) where: Base-Base interactions energy: -184.239 where: short stacking energy: -67.329 Base-Backbone interact. energy: 0.775 local terms energy: -62.200096 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -9.092 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -10.505 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -246.986451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.986451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.055556 (E_RNA) where: Base-Base interactions energy: -180.724 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.471 local terms energy: -65.860750 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -9.851 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -233.085864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.085864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.189272 (E_RNA) where: Base-Base interactions energy: -173.673 where: short stacking energy: -67.139 Base-Backbone interact. energy: -0.122 local terms energy: -59.393582 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.103 (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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -219.104399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.104399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.597302 (E_RNA) where: Base-Base interactions energy: -166.321 where: short stacking energy: -61.727 Base-Backbone interact. energy: 2.174 local terms energy: -55.450031 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -11.810 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -273.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.345558 (E_RNA) where: Base-Base interactions energy: -191.854 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.998 local terms energy: -80.493872 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -13.061 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -291.375407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.375407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.375407 (E_RNA) where: Base-Base interactions energy: -204.769 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.693 local terms energy: -85.913337 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -19.739 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -283.144762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.144762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.197785 (E_RNA) where: Base-Base interactions energy: -200.502 where: short stacking energy: -78.731 Base-Backbone interact. energy: -0.579 local terms energy: -82.117362 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -16.953 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: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -267.902026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.902026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.045896 (E_RNA) where: Base-Base interactions energy: -184.873 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.543 local terms energy: -82.630440 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -17.685 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: 139 Temperature: 1.100000 Total energy: -243.850255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.850255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.935865 (E_RNA) where: Base-Base interactions energy: -171.993 where: short stacking energy: -69.046 Base-Backbone interact. energy: -1.084 local terms energy: -70.859620 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -9.830 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: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -247.059394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.059394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.181743 (E_RNA) where: Base-Base interactions energy: -178.217 where: short stacking energy: -69.304 Base-Backbone interact. energy: -1.169 local terms energy: -67.795165 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -8.960 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -244.884608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.884608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.994976 (E_RNA) where: Base-Base interactions energy: -173.765 where: short stacking energy: -66.559 Base-Backbone interact. energy: -1.026 local terms energy: -70.204332 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -6.840 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -243.771766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.771766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.900750 (E_RNA) where: Base-Base interactions energy: -179.295 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.112 local terms energy: -64.493454 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -11.698 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -245.380144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.380144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.450788 (E_RNA) where: Base-Base interactions energy: -174.593 where: short stacking energy: -69.618 Base-Backbone interact. energy: -0.571 local terms energy: -70.287350 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -13.585 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: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -217.589859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.589859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.949081 (E_RNA) where: Base-Base interactions energy: -153.245 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.346 local terms energy: -66.358848 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 2.359 (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: 140 Temperature: 0.900000 Total energy: -297.127603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.127603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.173220 (E_RNA) where: Base-Base interactions energy: -210.489 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.570 local terms energy: -86.114387 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -18.538 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -266.076625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.076625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.115247 (E_RNA) where: Base-Base interactions energy: -191.260 where: short stacking energy: -74.608 Base-Backbone interact. energy: 5.250 local terms energy: -80.105041 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -13.100 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -279.361122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.361122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.421962 (E_RNA) where: Base-Base interactions energy: -194.438 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.949 local terms energy: -84.035766 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -18.480 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -274.219332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.219332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.219332 (E_RNA) where: Base-Base interactions energy: -189.704 where: short stacking energy: -75.048 Base-Backbone interact. energy: -0.476 local terms energy: -84.039422 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -13.778 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -249.192720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.192720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.342340 (E_RNA) where: Base-Base interactions energy: -178.209 where: short stacking energy: -68.316 Base-Backbone interact. energy: -0.511 local terms energy: -70.622146 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -10.880 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -240.508328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.508328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.857943 (E_RNA) where: Base-Base interactions energy: -169.769 where: short stacking energy: -68.101 Base-Backbone interact. energy: -0.719 local terms energy: -70.370434 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -8.160 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -247.012506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.012506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.056775 (E_RNA) where: Base-Base interactions energy: -175.067 where: short stacking energy: -65.179 Base-Backbone interact. energy: -0.552 local terms energy: -71.437318 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.044 (S_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: -243.283483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.283483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.479583 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -64.444 Base-Backbone interact. energy: -0.653 local terms energy: -66.651014 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -10.456 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -239.107894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.107894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.194183 (E_RNA) where: Base-Base interactions energy: -177.425 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.651 local terms energy: -61.118522 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -2.250 tors. eta vs tors. theta energy: -9.603 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: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -214.377273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.377273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.792744 (E_RNA) where: Base-Base interactions energy: -151.530 where: short stacking energy: -67.869 Base-Backbone interact. energy: 2.946 local terms energy: -67.209172 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 1.415 (S_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: 141 Temperature: 0.900000 Total energy: -283.096750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.096750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.179430 (E_RNA) where: Base-Base interactions energy: -201.364 where: short stacking energy: -78.491 Base-Backbone interact. energy: -0.844 local terms energy: -80.971968 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -17.631 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -274.891800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.891800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.951166 (E_RNA) where: Base-Base interactions energy: -200.767 where: short stacking energy: -87.940 Base-Backbone interact. energy: 2.056 local terms energy: -76.239960 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -13.367 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -267.042483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.042483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.062988 (E_RNA) where: Base-Base interactions energy: -186.897 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.180 local terms energy: -79.986431 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -14.645 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -274.148367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.148367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.153082 (E_RNA) where: Base-Base interactions energy: -188.138 where: short stacking energy: -71.457 Base-Backbone interact. energy: -1.866 local terms energy: -84.148498 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -11.644 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -256.275340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.275340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.704867 (E_RNA) where: Base-Base interactions energy: -183.554 where: short stacking energy: -70.755 Base-Backbone interact. energy: 0.937 local terms energy: -74.087732 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -10.855 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -244.682456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.682456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.394523 (E_RNA) where: Base-Base interactions energy: -170.428 where: short stacking energy: -65.857 Base-Backbone interact. energy: -0.800 local terms energy: -74.166112 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -9.895 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -243.864301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.864301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.084534 (E_RNA) where: Base-Base interactions energy: -177.586 where: short stacking energy: -67.833 Base-Backbone interact. energy: 1.626 local terms energy: -68.124436 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -9.379 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: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -251.099544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.119799 (E_RNA) where: Base-Base interactions energy: -182.370 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.892 local terms energy: -67.857861 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -2.477 tors. eta vs tors. theta energy: -12.788 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -236.228162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.228162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.243909 (E_RNA) where: Base-Base interactions energy: -178.784 where: short stacking energy: -68.976 Base-Backbone interact. energy: -0.210 local terms energy: -57.249278 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.016 (S_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: 141 Temperature: 1.350000 Total energy: -224.078668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.078668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.172747 (E_RNA) where: Base-Base interactions energy: -169.562 where: short stacking energy: -63.472 Base-Backbone interact. energy: -0.893 local terms energy: -53.718292 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.094 (S_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: 142 Temperature: 0.900000 Total energy: -288.396601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.396601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.460467 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -75.077 Base-Backbone interact. energy: -2.059 local terms energy: -82.974547 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -12.610 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: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -286.419724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.419724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.590077 (E_RNA) where: Base-Base interactions energy: -202.262 where: short stacking energy: -81.359 Base-Backbone interact. energy: -0.593 local terms energy: -83.735710 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -16.325 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -287.110800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.110800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.110800 (E_RNA) where: Base-Base interactions energy: -196.754 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.719 local terms energy: -89.638542 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -20.184 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: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -273.023659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.023659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.069764 (E_RNA) where: Base-Base interactions energy: -196.408 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.215 local terms energy: -76.447156 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -14.441 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -249.777443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.777443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.866907 (E_RNA) where: Base-Base interactions energy: -184.401 where: short stacking energy: -67.007 Base-Backbone interact. energy: -1.102 local terms energy: -64.363550 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -11.011 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: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -260.394669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.394669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.424408 (E_RNA) where: Base-Base interactions energy: -186.756 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.927 local terms energy: -72.741495 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -12.603 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -248.407235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.407235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.454972 (E_RNA) where: Base-Base interactions energy: -169.282 where: short stacking energy: -63.741 Base-Backbone interact. energy: -0.818 local terms energy: -78.355839 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -15.547 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -247.076762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.076762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.369774 (E_RNA) where: Base-Base interactions energy: -173.179 where: short stacking energy: -71.966 Base-Backbone interact. energy: -0.666 local terms energy: -73.525068 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -13.004 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -226.813801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.813801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.231104 (E_RNA) where: Base-Base interactions energy: -170.341 where: short stacking energy: -66.959 Base-Backbone interact. energy: 2.968 local terms energy: -59.858640 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -9.537 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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -220.254199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.254199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.557780 (E_RNA) where: Base-Base interactions energy: -158.872 where: short stacking energy: -58.773 Base-Backbone interact. energy: 4.917 local terms energy: -66.602354 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -8.501 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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -283.890499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.890499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.122248 (E_RNA) where: Base-Base interactions energy: -198.104 where: short stacking energy: -82.316 Base-Backbone interact. energy: -0.155 local terms energy: -85.862899 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -14.900 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: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -280.503920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.503920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.642095 (E_RNA) where: Base-Base interactions energy: -192.890 where: short stacking energy: -72.860 Base-Backbone interact. energy: -0.279 local terms energy: -87.472962 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -16.394 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -266.344644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.344644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.452469 (E_RNA) where: Base-Base interactions energy: -188.204 where: short stacking energy: -73.532 Base-Backbone interact. energy: -0.313 local terms energy: -77.935579 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -16.704 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: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -274.426137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.426137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.432165 (E_RNA) where: Base-Base interactions energy: -194.197 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.126 local terms energy: -80.110040 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.006 (S_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: 143 Temperature: 1.100000 Total energy: -256.092845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.092845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.183381 (E_RNA) where: Base-Base interactions energy: -182.696 where: short stacking energy: -68.842 Base-Backbone interact. energy: -0.762 local terms energy: -72.724906 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -11.063 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -250.951911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.951911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.212707 (E_RNA) where: Base-Base interactions energy: -184.494 where: short stacking energy: -74.800 Base-Backbone interact. energy: 2.124 local terms energy: -68.842193 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -12.472 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -251.368656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.368656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.555840 (E_RNA) where: Base-Base interactions energy: -180.192 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.906 local terms energy: -70.457334 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -12.217 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -218.043275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.043275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.592004 (E_RNA) where: Base-Base interactions energy: -156.780 where: short stacking energy: -59.586 Base-Backbone interact. energy: -0.370 local terms energy: -66.442612 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 5.549 (S_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: 143 Temperature: 1.300000 Total energy: -234.488601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.488601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.607940 (E_RNA) where: Base-Base interactions energy: -170.751 where: short stacking energy: -63.504 Base-Backbone interact. energy: -1.257 local terms energy: -62.600779 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -6.289 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: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -228.224771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.224771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.628080 (E_RNA) where: Base-Base interactions energy: -168.751 where: short stacking energy: -65.488 Base-Backbone interact. energy: -0.383 local terms energy: -59.493887 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -14.021 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -276.470224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.470224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.470224 (E_RNA) where: Base-Base interactions energy: -201.568 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.243 local terms energy: -74.659272 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -17.526 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: 144 Temperature: 0.950000 Total energy: -278.003767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.003767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.003767 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.385 local terms energy: -83.150835 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -14.824 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -279.626467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.626467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.688066 (E_RNA) where: Base-Base interactions energy: -199.658 where: short stacking energy: -77.211 Base-Backbone interact. energy: 0.067 local terms energy: -80.096764 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -16.787 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -274.894889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.894889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.929334 (E_RNA) where: Base-Base interactions energy: -192.472 where: short stacking energy: -73.019 Base-Backbone interact. energy: -0.063 local terms energy: -82.394824 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -17.539 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: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -254.178144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.178144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.292879 (E_RNA) where: Base-Base interactions energy: -180.080 where: short stacking energy: -70.562 Base-Backbone interact. energy: -0.974 local terms energy: -73.239041 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -12.756 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -242.165265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.165265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.168772 (E_RNA) where: Base-Base interactions energy: -178.853 where: short stacking energy: -66.880 Base-Backbone interact. energy: -1.824 local terms energy: -61.491466 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -9.177 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -250.771228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.771228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.810181 (E_RNA) where: Base-Base interactions energy: -180.703 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.102 local terms energy: -70.004407 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -12.335 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -212.242535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.242535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.473245 (E_RNA) where: Base-Base interactions energy: -160.870 where: short stacking energy: -56.830 Base-Backbone interact. energy: 0.007 local terms energy: -51.610023 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -5.923 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -239.475345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.475345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.507418 (E_RNA) where: Base-Base interactions energy: -172.743 where: short stacking energy: -62.195 Base-Backbone interact. energy: 1.658 local terms energy: -68.422154 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -8.435 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: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -180.439827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.439827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.158195 (E_RNA) where: Base-Base interactions energy: -130.455 where: short stacking energy: -45.186 Base-Backbone interact. energy: 2.032 local terms energy: -52.734966 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -8.235 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -3.572 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -290.074150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.074150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.150298 (E_RNA) where: Base-Base interactions energy: -203.015 where: short stacking energy: -75.779 Base-Backbone interact. energy: -0.037 local terms energy: -87.098821 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.076 (S_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: -268.687695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.687695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.791373 (E_RNA) where: Base-Base interactions energy: -189.285 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.962 local terms energy: -78.545113 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -17.488 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -279.933289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.933289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.997001 (E_RNA) where: Base-Base interactions energy: -198.278 where: short stacking energy: -84.391 Base-Backbone interact. energy: -0.600 local terms energy: -81.118800 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -16.853 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: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -279.356513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.356513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.466677 (E_RNA) where: Base-Base interactions energy: -197.360 where: short stacking energy: -76.640 Base-Backbone interact. energy: -0.152 local terms energy: -81.954621 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -16.848 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -255.365395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.365395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.378011 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -70.957 Base-Backbone interact. energy: 0.354 local terms energy: -69.519149 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -12.047 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -241.204362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.204362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.457211 (E_RNA) where: Base-Base interactions energy: -174.328 where: short stacking energy: -67.352 Base-Backbone interact. energy: 1.775 local terms energy: -68.904486 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -5.922 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -253.209663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.209663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.529664 (E_RNA) where: Base-Base interactions energy: -182.167 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.532 local terms energy: -70.830998 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -15.176 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -239.566546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.566546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.645279 (E_RNA) where: Base-Base interactions energy: -178.567 where: short stacking energy: -67.250 Base-Backbone interact. energy: 0.696 local terms energy: -61.774467 where: bonds (distance) C4'-P energy: -9.272 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -7.899 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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -231.074523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.074523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.074523 (E_RNA) where: Base-Base interactions energy: -172.419 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.853 local terms energy: -57.801928 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -9.722 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: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -194.462201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.462201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.372853 (E_RNA) where: Base-Base interactions energy: -135.196 where: short stacking energy: -60.210 Base-Backbone interact. energy: 0.727 local terms energy: -63.904122 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 3.911 (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: 146 Temperature: 0.900000 Total energy: -289.548572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.548572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.548572 (E_RNA) where: Base-Base interactions energy: -208.631 where: short stacking energy: -86.750 Base-Backbone interact. energy: -0.615 local terms energy: -80.302876 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -15.901 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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -283.973547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.973547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.981988 (E_RNA) where: Base-Base interactions energy: -197.475 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.305 local terms energy: -86.202196 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -18.102 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: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -284.653510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.653510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.038369 (E_RNA) where: Base-Base interactions energy: -196.089 where: short stacking energy: -85.875 Base-Backbone interact. energy: -0.948 local terms energy: -88.001173 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -18.839 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -258.727317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.727317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.869333 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -71.119 Base-Backbone interact. energy: -0.667 local terms energy: -71.039312 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -12.200 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -252.237539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.237539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.407428 (E_RNA) where: Base-Base interactions energy: -185.282 where: short stacking energy: -69.450 Base-Backbone interact. energy: 0.202 local terms energy: -67.327323 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -10.434 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -244.582590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.582590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.582590 (E_RNA) where: Base-Base interactions energy: -174.507 where: short stacking energy: -64.039 Base-Backbone interact. energy: -0.350 local terms energy: -69.725596 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -13.552 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -238.952273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.952273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.115087 (E_RNA) where: Base-Base interactions energy: -175.678 where: short stacking energy: -70.150 Base-Backbone interact. energy: -0.875 local terms energy: -62.561990 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -9.407 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -244.164191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.164191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.224073 (E_RNA) where: Base-Base interactions energy: -168.813 where: short stacking energy: -65.921 Base-Backbone interact. energy: -0.784 local terms energy: -74.626814 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -12.064 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -203.880070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.880070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.156765 (E_RNA) where: Base-Base interactions energy: -148.764 where: short stacking energy: -63.477 Base-Backbone interact. energy: -0.198 local terms energy: -56.194600 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -8.045 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -236.828892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.828892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.053526 (E_RNA) where: Base-Base interactions energy: -175.232 where: short stacking energy: -64.264 Base-Backbone interact. energy: 2.260 local terms energy: -64.081753 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -9.329 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: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -282.239257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.239257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.280698 (E_RNA) where: Base-Base interactions energy: -197.171 where: short stacking energy: -75.731 Base-Backbone interact. energy: 0.403 local terms energy: -85.512433 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.041 (S_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: 147 Temperature: 0.950000 Total energy: -282.134805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.134805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.134805 (E_RNA) where: Base-Base interactions energy: -201.101 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.165 local terms energy: -80.868314 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -12.353 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -282.919115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.919115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.972971 (E_RNA) where: Base-Base interactions energy: -197.669 where: short stacking energy: -69.998 Base-Backbone interact. energy: -0.872 local terms energy: -84.431436 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -20.414 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -250.274242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.274242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.335334 (E_RNA) where: Base-Base interactions energy: -171.193 where: short stacking energy: -61.818 Base-Backbone interact. energy: -0.493 local terms energy: -78.648957 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -8.169 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -250.421288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.421288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.450443 (E_RNA) where: Base-Base interactions energy: -177.174 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.120 local terms energy: -73.155768 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -15.575 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -253.029663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.029663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.095560 (E_RNA) where: Base-Base interactions energy: -187.451 where: short stacking energy: -72.647 Base-Backbone interact. energy: -0.479 local terms energy: -65.165638 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -8.328 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -237.821670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.821670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.823804 (E_RNA) where: Base-Base interactions energy: -174.400 where: short stacking energy: -66.770 Base-Backbone interact. energy: 1.344 local terms energy: -64.767836 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.002 (S_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: 147 Temperature: 1.250000 Total energy: -245.988836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.988836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.198154 (E_RNA) where: Base-Base interactions energy: -174.165 where: short stacking energy: -62.349 Base-Backbone interact. energy: -0.328 local terms energy: -71.705053 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -13.449 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -195.027772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.027772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.959218 (E_RNA) where: Base-Base interactions energy: -131.578 where: short stacking energy: -53.783 Base-Backbone interact. energy: -0.608 local terms energy: -64.773542 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 1.931 (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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -215.968634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.968634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.369038 (E_RNA) where: Base-Base interactions energy: -148.548 where: short stacking energy: -55.686 Base-Backbone interact. energy: 1.995 local terms energy: -69.816084 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -10.338 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -280.343994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.343994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.416407 (E_RNA) where: Base-Base interactions energy: -191.369 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.354 local terms energy: -88.693665 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -17.896 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: 148 Temperature: 0.950000 Total energy: -282.711506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.711506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.824329 (E_RNA) where: Base-Base interactions energy: -199.627 where: short stacking energy: -81.454 Base-Backbone interact. energy: -1.415 local terms energy: -81.781729 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -17.353 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -269.156500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.156500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.177705 (E_RNA) where: Base-Base interactions energy: -192.645 where: short stacking energy: -77.681 Base-Backbone interact. energy: -0.520 local terms energy: -76.013338 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -11.152 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -281.682905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.682905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.711042 (E_RNA) where: Base-Base interactions energy: -194.264 where: short stacking energy: -81.642 Base-Backbone interact. energy: -0.659 local terms energy: -86.788120 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -15.614 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: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -263.505889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.505889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.505889 (E_RNA) where: Base-Base interactions energy: -188.792 where: short stacking energy: -75.133 Base-Backbone interact. energy: 0.633 local terms energy: -75.347258 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -12.609 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: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -259.902441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.902441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.965885 (E_RNA) where: Base-Base interactions energy: -186.904 where: short stacking energy: -77.697 Base-Backbone interact. energy: 2.423 local terms energy: -75.484850 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -13.076 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -258.136772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.136772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.399551 (E_RNA) where: Base-Base interactions energy: -185.303 where: short stacking energy: -73.210 Base-Backbone interact. energy: -0.698 local terms energy: -72.398246 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -18.926 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -232.979935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.979935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.995286 (E_RNA) where: Base-Base interactions energy: -172.808 where: short stacking energy: -61.498 Base-Backbone interact. energy: -0.805 local terms energy: -59.382780 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.015 (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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -230.971580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.971580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.296843 (E_RNA) where: Base-Base interactions energy: -167.203 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.224 local terms energy: -63.869279 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -11.060 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -220.389996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.389996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.599135 (E_RNA) where: Base-Base interactions energy: -160.217 where: short stacking energy: -59.222 Base-Backbone interact. energy: -0.203 local terms energy: -60.179318 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -15.927 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: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -285.453356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.453356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.489322 (E_RNA) where: Base-Base interactions energy: -203.839 where: short stacking energy: -84.642 Base-Backbone interact. energy: 0.280 local terms energy: -81.930529 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -16.759 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -293.284912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.284912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.362997 (E_RNA) where: Base-Base interactions energy: -206.021 where: short stacking energy: -86.974 Base-Backbone interact. energy: 0.578 local terms energy: -87.919946 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -19.625 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -255.411880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.411880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.666427 (E_RNA) where: Base-Base interactions energy: -180.619 where: short stacking energy: -65.939 Base-Backbone interact. energy: -0.627 local terms energy: -74.420814 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -7.322 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -265.663457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.663457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.692862 (E_RNA) where: Base-Base interactions energy: -191.638 where: short stacking energy: -81.460 Base-Backbone interact. energy: -1.073 local terms energy: -72.981842 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -18.301 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: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -259.281317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.281317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.424301 (E_RNA) where: Base-Base interactions energy: -186.373 where: short stacking energy: -67.489 Base-Backbone interact. energy: -0.054 local terms energy: -72.996808 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -9.905 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: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -261.183849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.183849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.266725 (E_RNA) where: Base-Base interactions energy: -183.004 where: short stacking energy: -74.905 Base-Backbone interact. energy: -1.336 local terms energy: -76.925991 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -14.781 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -248.428245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.428245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.444401 (E_RNA) where: Base-Base interactions energy: -174.676 where: short stacking energy: -67.467 Base-Backbone interact. energy: -0.458 local terms energy: -73.310243 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.016 (S_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: 149 Temperature: 1.250000 Total energy: -238.318073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.318073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.434135 (E_RNA) where: Base-Base interactions energy: -178.295 where: short stacking energy: -63.085 Base-Backbone interact. energy: 0.364 local terms energy: -60.503120 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -8.323 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -8.584 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -229.348882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.348882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.426461 (E_RNA) where: Base-Base interactions energy: -167.602 where: short stacking energy: -61.132 Base-Backbone interact. energy: -0.631 local terms energy: -61.193579 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -7.421 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -228.500980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.500980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.610943 (E_RNA) where: Base-Base interactions energy: -161.773 where: short stacking energy: -58.864 Base-Backbone interact. energy: -0.170 local terms energy: -66.667761 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -10.363 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: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -290.655939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.655939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.738265 (E_RNA) where: Base-Base interactions energy: -198.633 where: short stacking energy: -81.633 Base-Backbone interact. energy: -1.356 local terms energy: -90.749543 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -20.934 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -291.875369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.875369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.910288 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -85.218 Base-Backbone interact. energy: 0.012 local terms energy: -85.482276 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -17.132 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -279.059061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.059061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.518227 (E_RNA) where: Base-Base interactions energy: -193.971 where: short stacking energy: -83.671 Base-Backbone interact. energy: -0.346 local terms energy: -85.201133 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -17.204 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -266.772156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.772156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.772156 (E_RNA) where: Base-Base interactions energy: -191.693 where: short stacking energy: -72.699 Base-Backbone interact. energy: 2.880 local terms energy: -77.958427 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -13.709 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -266.012032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.012032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.134867 (E_RNA) where: Base-Base interactions energy: -197.368 where: short stacking energy: -77.244 Base-Backbone interact. energy: -0.366 local terms energy: -68.401176 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -9.655 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -18.346 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -252.284495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.284495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.412974 (E_RNA) where: Base-Base interactions energy: -178.147 where: short stacking energy: -68.293 Base-Backbone interact. energy: 0.463 local terms energy: -74.729770 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -8.931 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: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -242.197227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.197227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.256080 (E_RNA) where: Base-Base interactions energy: -176.380 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.334 local terms energy: -65.542075 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -10.025 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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -262.549120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.549120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.022605 (E_RNA) where: Base-Base interactions energy: -188.471 where: short stacking energy: -78.570 Base-Backbone interact. energy: -0.160 local terms energy: -74.391988 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -16.485 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -240.095012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.095012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.402096 (E_RNA) where: Base-Base interactions energy: -177.850 where: short stacking energy: -72.515 Base-Backbone interact. energy: 1.345 local terms energy: -63.896647 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -13.940 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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -221.380528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.380528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.961966 (E_RNA) where: Base-Base interactions energy: -159.069 where: short stacking energy: -62.901 Base-Backbone interact. energy: -1.154 local terms energy: -61.738760 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -7.354 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -292.336093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.336093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.387782 (E_RNA) where: Base-Base interactions energy: -204.980 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.776 local terms energy: -86.632048 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -19.529 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -280.999496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.999496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.192548 (E_RNA) where: Base-Base interactions energy: -197.712 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.325 local terms energy: -83.156067 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -20.151 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -271.883515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.883515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.109054 (E_RNA) where: Base-Base interactions energy: -185.339 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.743 local terms energy: -86.026904 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -15.019 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -260.162537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.162537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.278688 (E_RNA) where: Base-Base interactions energy: -194.286 where: short stacking energy: -77.807 Base-Backbone interact. energy: -0.931 local terms energy: -65.061393 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -10.724 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: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -270.186581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.186581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.186581 (E_RNA) where: Base-Base interactions energy: -196.434 where: short stacking energy: -77.648 Base-Backbone interact. energy: -0.262 local terms energy: -73.490526 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -11.215 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -251.389596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.389596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.535181 (E_RNA) where: Base-Base interactions energy: -176.834 where: short stacking energy: -63.932 Base-Backbone interact. energy: 0.204 local terms energy: -74.905510 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -10.855 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -243.455187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.455187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.465007 (E_RNA) where: Base-Base interactions energy: -183.704 where: short stacking energy: -68.773 Base-Backbone interact. energy: 1.926 local terms energy: -61.687271 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.010 (S_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: 151 Temperature: 1.250000 Total energy: -259.285988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.285988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.363992 (E_RNA) where: Base-Base interactions energy: -192.073 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.985 local terms energy: -66.305696 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -16.687 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -230.125999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.125999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.258610 (E_RNA) where: Base-Base interactions energy: -163.439 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.021 local terms energy: -66.799169 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -6.368 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -215.867764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.867764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.919628 (E_RNA) where: Base-Base interactions energy: -159.870 where: short stacking energy: -61.336 Base-Backbone interact. energy: 2.032 local terms energy: -58.081625 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -9.607 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: 152 Temperature: 0.900000 Total energy: -288.066725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.066725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.071942 (E_RNA) where: Base-Base interactions energy: -204.779 where: short stacking energy: -83.695 Base-Backbone interact. energy: -0.400 local terms energy: -82.893315 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -19.706 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: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -279.462741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.462741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.513309 (E_RNA) where: Base-Base interactions energy: -193.157 where: short stacking energy: -76.408 Base-Backbone interact. energy: -1.163 local terms energy: -85.193338 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -17.424 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -255.850840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.850840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.070881 (E_RNA) where: Base-Base interactions energy: -179.931 where: short stacking energy: -68.544 Base-Backbone interact. energy: 0.336 local terms energy: -76.475962 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -9.749 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -282.007731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.007731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.269623 (E_RNA) where: Base-Base interactions energy: -206.491 where: short stacking energy: -86.937 Base-Backbone interact. energy: -0.215 local terms energy: -75.563514 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -19.553 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -275.013250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.013250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.121994 (E_RNA) where: Base-Base interactions energy: -192.133 where: short stacking energy: -72.047 Base-Backbone interact. energy: -0.292 local terms energy: -82.697191 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -11.979 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -246.260469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.260469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.400349 (E_RNA) where: Base-Base interactions energy: -175.243 where: short stacking energy: -72.467 Base-Backbone interact. energy: -0.414 local terms energy: -70.743320 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -11.328 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -243.273737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.273737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661257 (E_RNA) where: Base-Base interactions energy: -165.430 where: short stacking energy: -64.948 Base-Backbone interact. energy: -0.123 local terms energy: -78.109141 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -10.611 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -239.054233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.054233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.444417 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -61.422 Base-Backbone interact. energy: -1.029 local terms energy: -71.056848 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -8.371 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: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -239.230526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.230526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.302495 (E_RNA) where: Base-Base interactions energy: -168.681 where: short stacking energy: -62.489 Base-Backbone interact. energy: -0.391 local terms energy: -70.231122 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -11.212 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -225.200401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.200401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.247836 (E_RNA) where: Base-Base interactions energy: -162.823 where: short stacking energy: -58.930 Base-Backbone interact. energy: -0.091 local terms energy: -62.333625 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -3.785 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -296.203261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.203261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.259383 (E_RNA) where: Base-Base interactions energy: -200.906 where: short stacking energy: -83.520 Base-Backbone interact. energy: -1.427 local terms energy: -93.926164 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -20.926 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -267.778114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.778114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.931925 (E_RNA) where: Base-Base interactions energy: -189.277 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.503 local terms energy: -78.152238 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -11.428 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -277.556343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.556343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.597870 (E_RNA) where: Base-Base interactions energy: -201.716 where: short stacking energy: -81.524 Base-Backbone interact. energy: -0.049 local terms energy: -75.831997 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -16.776 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -263.445400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.445400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.489558 (E_RNA) where: Base-Base interactions energy: -188.086 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.092 local terms energy: -75.311614 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.044 (S_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: 153 Temperature: 1.100000 Total energy: -252.715964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.715964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.749527 (E_RNA) where: Base-Base interactions energy: -176.398 where: short stacking energy: -70.003 Base-Backbone interact. energy: -0.191 local terms energy: -76.160309 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -11.384 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: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -243.825275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.825275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.970972 (E_RNA) where: Base-Base interactions energy: -180.744 where: short stacking energy: -70.171 Base-Backbone interact. energy: -1.099 local terms energy: -62.127917 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -7.498 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -251.619986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.619986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.932082 (E_RNA) where: Base-Base interactions energy: -179.576 where: short stacking energy: -74.763 Base-Backbone interact. energy: -0.145 local terms energy: -72.210265 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -16.435 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: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -251.406831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.406831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.411474 (E_RNA) where: Base-Base interactions energy: -178.406 where: short stacking energy: -67.043 Base-Backbone interact. energy: -0.165 local terms energy: -72.840109 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -14.014 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: 153 Temperature: 1.300000 Total energy: -235.109257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.109257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.426457 (E_RNA) where: Base-Base interactions energy: -164.104 where: short stacking energy: -67.076 Base-Backbone interact. energy: 0.333 local terms energy: -71.654641 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -11.255 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: 153 Temperature: 1.350000 Total energy: -224.479907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.575089 (E_RNA) where: Base-Base interactions energy: -157.351 where: short stacking energy: -53.843 Base-Backbone interact. energy: 0.809 local terms energy: -68.032546 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -5.542 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -288.736646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.736646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.745749 (E_RNA) where: Base-Base interactions energy: -203.050 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.418 local terms energy: -85.278081 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.009 (S_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: 154 Temperature: 0.950000 Total energy: -265.808246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.808246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.888845 (E_RNA) where: Base-Base interactions energy: -181.559 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.329 local terms energy: -84.000001 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -12.863 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: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -284.867293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.867293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.039295 (E_RNA) where: Base-Base interactions energy: -200.737 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.061 local terms energy: -84.241241 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -15.716 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: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -257.971127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.971127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.996883 (E_RNA) where: Base-Base interactions energy: -183.272 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.430 local terms energy: -74.294706 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -16.530 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -254.169867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.169867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.339240 (E_RNA) where: Base-Base interactions energy: -184.870 where: short stacking energy: -74.965 Base-Backbone interact. energy: -0.786 local terms energy: -68.683846 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -10.548 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: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -262.049200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.049200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.405533 (E_RNA) where: Base-Base interactions energy: -182.812 where: short stacking energy: -69.103 Base-Backbone interact. energy: -0.181 local terms energy: -79.412273 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -15.245 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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -253.877607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.877607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.895243 (E_RNA) where: Base-Base interactions energy: -181.696 where: short stacking energy: -62.797 Base-Backbone interact. energy: 1.810 local terms energy: -74.009167 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -15.918 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -247.702088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.702088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.853880 (E_RNA) where: Base-Base interactions energy: -171.011 where: short stacking energy: -61.183 Base-Backbone interact. energy: -0.309 local terms energy: -76.533640 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -13.191 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: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -243.116911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.116911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.174209 (E_RNA) where: Base-Base interactions energy: -181.662 where: short stacking energy: -66.444 Base-Backbone interact. energy: -1.541 local terms energy: -59.970944 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -9.721 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -229.962464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.962464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.438778 (E_RNA) where: Base-Base interactions energy: -164.851 where: short stacking energy: -62.940 Base-Backbone interact. energy: -1.311 local terms energy: -64.276752 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -7.680 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -283.942431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.942431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.978215 (E_RNA) where: Base-Base interactions energy: -195.109 where: short stacking energy: -78.285 Base-Backbone interact. energy: -0.607 local terms energy: -88.262525 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -17.433 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -288.351150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.351150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.601677 (E_RNA) where: Base-Base interactions energy: -206.822 where: short stacking energy: -83.057 Base-Backbone interact. energy: -0.046 local terms energy: -81.733867 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -19.585 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -252.225140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.225140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.243066 (E_RNA) where: Base-Base interactions energy: -183.572 where: short stacking energy: -70.094 Base-Backbone interact. energy: 1.658 local terms energy: -70.328990 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -10.230 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -248.528493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.528493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.602232 (E_RNA) where: Base-Base interactions energy: -182.016 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.697 local terms energy: -65.889396 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -5.240 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: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -266.502135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.502135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.521500 (E_RNA) where: Base-Base interactions energy: -191.933 where: short stacking energy: -74.968 Base-Backbone interact. energy: -0.307 local terms energy: -74.281613 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -12.566 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -250.307062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.307062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.504850 (E_RNA) where: Base-Base interactions energy: -176.193 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.258 local terms energy: -74.053492 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -15.304 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: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -267.014948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.014948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.038821 (E_RNA) where: Base-Base interactions energy: -186.827 where: short stacking energy: -78.769 Base-Backbone interact. energy: -0.050 local terms energy: -80.161141 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -16.479 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -239.376249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.376249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.502012 (E_RNA) where: Base-Base interactions energy: -172.636 where: short stacking energy: -65.625 Base-Backbone interact. energy: 0.605 local terms energy: -67.470721 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -8.152 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -241.273763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.273763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.312585 (E_RNA) where: Base-Base interactions energy: -179.331 where: short stacking energy: -65.695 Base-Backbone interact. energy: -0.223 local terms energy: -61.758938 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -14.909 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -231.654497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.654497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.657465 (E_RNA) where: Base-Base interactions energy: -169.327 where: short stacking energy: -62.684 Base-Backbone interact. energy: -0.582 local terms energy: -61.747570 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.003 (S_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: 156 Temperature: 0.900000 Total energy: -287.423437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.423437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.458073 (E_RNA) where: Base-Base interactions energy: -204.584 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.013 local terms energy: -82.860473 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -18.656 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -284.161462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.161462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.210440 (E_RNA) where: Base-Base interactions energy: -195.166 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.273 local terms energy: -88.772174 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.049 (S_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: 156 Temperature: 1.000000 Total energy: -268.345865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.345865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.351397 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.763 local terms energy: -69.798474 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.006 (S_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: 156 Temperature: 1.050000 Total energy: -249.840130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.840130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.934103 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -68.939 Base-Backbone interact. energy: 3.685 local terms energy: -72.768515 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.094 (S_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: 156 Temperature: 1.100000 Total energy: -261.589713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.589713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.632732 (E_RNA) where: Base-Base interactions energy: -189.512 where: short stacking energy: -70.858 Base-Backbone interact. energy: -0.549 local terms energy: -71.571401 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -18.272 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: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -267.466331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.466331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.617655 (E_RNA) where: Base-Base interactions energy: -190.156 where: short stacking energy: -69.607 Base-Backbone interact. energy: -0.771 local terms energy: -76.690829 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -12.806 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -261.546835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.546835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.556621 (E_RNA) where: Base-Base interactions energy: -186.564 where: short stacking energy: -77.267 Base-Backbone interact. energy: 1.205 local terms energy: -76.197380 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.010 (S_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: -235.450095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.450095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.576224 (E_RNA) where: Base-Base interactions energy: -170.240 where: short stacking energy: -59.489 Base-Backbone interact. energy: 0.122 local terms energy: -65.458374 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -8.550 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -240.770554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.770554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.239537 (E_RNA) where: Base-Base interactions energy: -174.374 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.289 local terms energy: -66.576997 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -13.033 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -236.879068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.879068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.894469 (E_RNA) where: Base-Base interactions energy: -170.992 where: short stacking energy: -63.780 Base-Backbone interact. energy: -0.597 local terms energy: -65.305425 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.015 (S_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: 157 Temperature: 0.900000 Total energy: -294.118992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.118992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.171074 (E_RNA) where: Base-Base interactions energy: -204.700 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.087 local terms energy: -89.383746 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -23.579 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: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -271.392944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.392944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.609459 (E_RNA) where: Base-Base interactions energy: -189.627 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.438 local terms energy: -81.545279 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -10.808 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -273.378714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.378714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.476986 (E_RNA) where: Base-Base interactions energy: -191.780 where: short stacking energy: -74.942 Base-Backbone interact. energy: -0.986 local terms energy: -80.710872 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -18.143 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -273.980393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.980393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.172446 (E_RNA) where: Base-Base interactions energy: -195.092 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.121 local terms energy: -78.959385 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -18.382 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -252.042678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.042678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638049 (E_RNA) where: Base-Base interactions energy: -175.415 where: short stacking energy: -67.347 Base-Backbone interact. energy: -0.829 local terms energy: -76.394738 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -8.958 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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -272.578952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.578952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.593280 (E_RNA) where: Base-Base interactions energy: -193.189 where: short stacking energy: -76.053 Base-Backbone interact. energy: 0.354 local terms energy: -79.757584 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.014 (S_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: 157 Temperature: 1.200000 Total energy: -254.319166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.319166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.349662 (E_RNA) where: Base-Base interactions energy: -188.265 where: short stacking energy: -69.905 Base-Backbone interact. energy: 0.004 local terms energy: -66.088823 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -12.687 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: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -239.798050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.798050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.939393 (E_RNA) where: Base-Base interactions energy: -167.742 where: short stacking energy: -64.701 Base-Backbone interact. energy: 0.200 local terms energy: -72.397914 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -8.515 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -245.164321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.164321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.273836 (E_RNA) where: Base-Base interactions energy: -184.260 where: short stacking energy: -75.327 Base-Backbone interact. energy: 0.386 local terms energy: -61.400743 where: bonds (distance) C4'-P energy: -5.779 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -12.947 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -233.949099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.949099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.064368 (E_RNA) where: Base-Base interactions energy: -164.670 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.620 local terms energy: -68.774325 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -5.242 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -286.687287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.687287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.712550 (E_RNA) where: Base-Base interactions energy: -200.714 where: short stacking energy: -80.372 Base-Backbone interact. energy: -0.017 local terms energy: -85.981853 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.025 (S_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: 158 Temperature: 0.950000 Total energy: -270.223811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.223811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.291843 (E_RNA) where: Base-Base interactions energy: -190.867 where: short stacking energy: -66.085 Base-Backbone interact. energy: 1.393 local terms energy: -80.817105 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -10.435 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -283.118502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.118502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.179575 (E_RNA) where: Base-Base interactions energy: -198.145 where: short stacking energy: -79.454 Base-Backbone interact. energy: 0.649 local terms energy: -85.683426 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -19.512 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -275.215436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.215436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.218781 (E_RNA) where: Base-Base interactions energy: -196.272 where: short stacking energy: -87.085 Base-Backbone interact. energy: -0.003 local terms energy: -78.943080 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.003 (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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -250.219010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.219010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.361286 (E_RNA) where: Base-Base interactions energy: -181.440 where: short stacking energy: -69.327 Base-Backbone interact. energy: -1.375 local terms energy: -67.546300 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -9.319 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: 158 Temperature: 1.150000 Total energy: -271.288091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.288091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.354792 (E_RNA) where: Base-Base interactions energy: -191.201 where: short stacking energy: -78.708 Base-Backbone interact. energy: 1.594 local terms energy: -81.748726 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -17.900 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -252.231051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.231051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.316288 (E_RNA) where: Base-Base interactions energy: -181.899 where: short stacking energy: -70.789 Base-Backbone interact. energy: -1.085 local terms energy: -69.332495 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -12.797 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -238.166848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.166848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.285825 (E_RNA) where: Base-Base interactions energy: -174.086 where: short stacking energy: -66.412 Base-Backbone interact. energy: 2.030 local terms energy: -66.229535 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -7.230 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -231.701814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.701814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.814326 (E_RNA) where: Base-Base interactions energy: -163.260 where: short stacking energy: -59.122 Base-Backbone interact. energy: 0.521 local terms energy: -69.074775 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -9.043 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -243.712490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.712490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.917703 (E_RNA) where: Base-Base interactions energy: -181.502 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.272 local terms energy: -62.143321 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -9.733 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -13.415 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -289.581916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.581916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.656953 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.767 local terms energy: -85.169325 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -18.344 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -289.718991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.718991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.718991 (E_RNA) where: Base-Base interactions energy: -203.095 where: short stacking energy: -79.442 Base-Backbone interact. energy: 0.036 local terms energy: -86.660044 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -18.614 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -270.566977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.566977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.884206 (E_RNA) where: Base-Base interactions energy: -197.463 where: short stacking energy: -72.722 Base-Backbone interact. energy: -1.198 local terms energy: -72.223394 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -8.488 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -274.361631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.361631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.376671 (E_RNA) where: Base-Base interactions energy: -186.418 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.203 local terms energy: -87.754842 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.015 (S_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: 159 Temperature: 1.100000 Total energy: -264.488707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.488707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.489266 (E_RNA) where: Base-Base interactions energy: -192.825 where: short stacking energy: -71.620 Base-Backbone interact. energy: 0.422 local terms energy: -72.086297 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.001 (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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -275.798088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.798088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.798088 (E_RNA) where: Base-Base interactions energy: -192.681 where: short stacking energy: -78.272 Base-Backbone interact. energy: 0.201 local terms energy: -83.317920 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -14.654 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -248.320270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.320270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.320270 (E_RNA) where: Base-Base interactions energy: -184.105 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.310 local terms energy: -63.904920 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -12.129 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -240.084938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.084938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.226967 (E_RNA) where: Base-Base interactions energy: -177.074 where: short stacking energy: -66.716 Base-Backbone interact. energy: -1.089 local terms energy: -62.064180 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -8.018 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -234.410238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.410238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.451023 (E_RNA) where: Base-Base interactions energy: -171.533 where: short stacking energy: -58.774 Base-Backbone interact. energy: 1.027 local terms energy: -63.945206 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.041 (S_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: -239.965249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.965249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.115416 (E_RNA) where: Base-Base interactions energy: -167.689 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.049 local terms energy: -72.378091 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -11.972 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: 160 Temperature: 0.900000 Total energy: -291.223689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.223689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.229945 (E_RNA) where: Base-Base interactions energy: -211.087 where: short stacking energy: -89.459 Base-Backbone interact. energy: -1.357 local terms energy: -78.786094 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.006 (S_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: 160 Temperature: 0.950000 Total energy: -276.416690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.416690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.498522 (E_RNA) where: Base-Base interactions energy: -189.193 where: short stacking energy: -84.534 Base-Backbone interact. energy: -0.187 local terms energy: -87.118082 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -20.387 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -281.750667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.750667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.853546 (E_RNA) where: Base-Base interactions energy: -195.477 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.323 local terms energy: -86.054113 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.103 (S_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: 160 Temperature: 1.050000 Total energy: -258.960124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.960124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.968423 (E_RNA) where: Base-Base interactions energy: -195.351 where: short stacking energy: -71.686 Base-Backbone interact. energy: -0.257 local terms energy: -63.360158 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -10.609 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -262.173827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.173827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.275366 (E_RNA) where: Base-Base interactions energy: -181.004 where: short stacking energy: -67.728 Base-Backbone interact. energy: -0.290 local terms energy: -80.980766 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -15.548 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -245.198085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.198085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.198085 (E_RNA) where: Base-Base interactions energy: -167.587 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.783 local terms energy: -76.827975 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -9.485 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -239.746294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.746294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.878343 (E_RNA) where: Base-Base interactions energy: -176.735 where: short stacking energy: -67.314 Base-Backbone interact. energy: -0.446 local terms energy: -62.697602 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -10.340 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -236.580664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.580664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.597741 (E_RNA) where: Base-Base interactions energy: -173.089 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.127 local terms energy: -63.381638 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -10.153 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -8.573 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -246.582254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.582254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.725918 (E_RNA) where: Base-Base interactions energy: -170.060 where: short stacking energy: -71.498 Base-Backbone interact. energy: -1.012 local terms energy: -75.654722 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -15.826 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -231.244914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.244914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.376469 (E_RNA) where: Base-Base interactions energy: -162.895 where: short stacking energy: -63.910 Base-Backbone interact. energy: -1.546 local terms energy: -66.936080 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -8.422 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -291.939286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.939286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.069726 (E_RNA) where: Base-Base interactions energy: -208.667 where: short stacking energy: -86.536 Base-Backbone interact. energy: -0.202 local terms energy: -83.200122 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -15.679 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -278.991309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.991309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.991309 (E_RNA) where: Base-Base interactions energy: -201.010 where: short stacking energy: -83.552 Base-Backbone interact. energy: -0.387 local terms energy: -77.594656 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -14.502 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: 161 Temperature: 1.000000 Total energy: -267.889786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.889786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.028440 (E_RNA) where: Base-Base interactions energy: -193.015 where: short stacking energy: -80.503 Base-Backbone interact. energy: -0.580 local terms energy: -74.434011 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -15.146 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -265.729872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.729872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.770054 (E_RNA) where: Base-Base interactions energy: -185.381 where: short stacking energy: -72.746 Base-Backbone interact. energy: 0.337 local terms energy: -80.726572 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -14.522 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -250.053688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.053688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.259715 (E_RNA) where: Base-Base interactions energy: -176.524 where: short stacking energy: -63.590 Base-Backbone interact. energy: -0.331 local terms energy: -73.405097 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -8.120 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -241.311712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.311712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.370748 (E_RNA) where: Base-Base interactions energy: -176.323 where: short stacking energy: -65.909 Base-Backbone interact. energy: 0.398 local terms energy: -65.446087 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -6.158 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: 161 Temperature: 1.200000 Total energy: -247.377770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.377770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.551434 (E_RNA) where: Base-Base interactions energy: -176.163 where: short stacking energy: -63.201 Base-Backbone interact. energy: -0.485 local terms energy: -70.902632 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -5.889 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -245.783192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.783192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.851555 (E_RNA) where: Base-Base interactions energy: -179.604 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.727 local terms energy: -65.519962 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -15.095 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -238.443675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.443675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.664836 (E_RNA) where: Base-Base interactions energy: -173.036 where: short stacking energy: -61.909 Base-Backbone interact. energy: -1.583 local terms energy: -64.045868 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -11.903 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -227.874913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.874913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.337338 (E_RNA) where: Base-Base interactions energy: -165.972 where: short stacking energy: -63.438 Base-Backbone interact. energy: 1.311 local terms energy: -63.677050 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -6.980 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -289.449143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.449143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.451144 (E_RNA) where: Base-Base interactions energy: -206.577 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.793 local terms energy: -82.081272 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.002 (S_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: 162 Temperature: 0.950000 Total energy: -291.842468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.842468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.990769 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -87.765 Base-Backbone interact. energy: -1.238 local terms energy: -83.420381 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -20.797 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -277.621491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.621491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.688359 (E_RNA) where: Base-Base interactions energy: -194.196 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.128 local terms energy: -83.364707 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -18.518 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: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -267.012176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.012176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.026146 (E_RNA) where: Base-Base interactions energy: -186.441 where: short stacking energy: -73.986 Base-Backbone interact. energy: 0.399 local terms energy: -80.984092 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.014 (S_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: 162 Temperature: 1.100000 Total energy: -242.773333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.773333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.923071 (E_RNA) where: Base-Base interactions energy: -177.487 where: short stacking energy: -60.405 Base-Backbone interact. energy: 0.339 local terms energy: -65.775411 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -6.378 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -248.410712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.410712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.489041 (E_RNA) where: Base-Base interactions energy: -177.180 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.313 local terms energy: -70.996074 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -11.517 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -246.838085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.838085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.903109 (E_RNA) where: Base-Base interactions energy: -173.518 where: short stacking energy: -69.393 Base-Backbone interact. energy: -0.228 local terms energy: -73.157627 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -14.488 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -240.673654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.673654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.890726 (E_RNA) where: Base-Base interactions energy: -174.599 where: short stacking energy: -62.622 Base-Backbone interact. energy: 0.791 local terms energy: -67.083365 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -4.955 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -254.822067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.822067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.868978 (E_RNA) where: Base-Base interactions energy: -193.362 where: short stacking energy: -66.818 Base-Backbone interact. energy: -0.393 local terms energy: -61.114215 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -9.700 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -230.082938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.082938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.223189 (E_RNA) where: Base-Base interactions energy: -162.647 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.688 local terms energy: -66.887648 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -9.152 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -292.287901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.287901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.370850 (E_RNA) where: Base-Base interactions energy: -204.506 where: short stacking energy: -83.768 Base-Backbone interact. energy: 0.210 local terms energy: -88.075107 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -20.519 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -286.755827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.755827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.771722 (E_RNA) where: Base-Base interactions energy: -199.778 where: short stacking energy: -80.068 Base-Backbone interact. energy: -0.176 local terms energy: -86.818167 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.016 (S_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: 163 Temperature: 1.000000 Total energy: -268.170193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.170193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.248084 (E_RNA) where: Base-Base interactions energy: -194.714 where: short stacking energy: -76.932 Base-Backbone interact. energy: -1.255 local terms energy: -72.279409 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -14.604 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -259.788782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.788782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.801530 (E_RNA) where: Base-Base interactions energy: -188.337 where: short stacking energy: -78.025 Base-Backbone interact. energy: 0.174 local terms energy: -71.638066 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -11.183 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -263.732990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.732990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.854402 (E_RNA) where: Base-Base interactions energy: -181.083 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.408 local terms energy: -82.362993 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -11.270 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -263.399813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.399813 (E_RNA) where: Base-Base interactions energy: -178.408 where: short stacking energy: -70.579 Base-Backbone interact. energy: -1.021 local terms energy: -83.970540 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -16.820 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: 163 Temperature: 1.200000 Total energy: -245.335434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.335434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.684272 (E_RNA) where: Base-Base interactions energy: -184.844 where: short stacking energy: -69.685 Base-Backbone interact. energy: 1.584 local terms energy: -62.424852 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.349 (S_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: 163 Temperature: 1.250000 Total energy: -237.145781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.145781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.429817 (E_RNA) where: Base-Base interactions energy: -163.616 where: short stacking energy: -61.693 Base-Backbone interact. energy: -0.307 local terms energy: -73.507499 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -14.062 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -241.163893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.163893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.253899 (E_RNA) where: Base-Base interactions energy: -169.318 where: short stacking energy: -65.175 Base-Backbone interact. energy: -0.477 local terms energy: -71.458404 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -10.809 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -215.667894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.667894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.751430 (E_RNA) where: Base-Base interactions energy: -158.443 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.041 local terms energy: -57.267666 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -5.792 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -288.310004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.310004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.578077 (E_RNA) where: Base-Base interactions energy: -206.917 where: short stacking energy: -86.872 Base-Backbone interact. energy: 0.337 local terms energy: -81.997847 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -20.097 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -283.734455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.734455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.800857 (E_RNA) where: Base-Base interactions energy: -205.848 where: short stacking energy: -84.694 Base-Backbone interact. energy: -0.300 local terms energy: -77.653178 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -17.945 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -273.314255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.314255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.345076 (E_RNA) where: Base-Base interactions energy: -191.258 where: short stacking energy: -71.842 Base-Backbone interact. energy: -1.180 local terms energy: -80.907234 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -15.876 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: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -283.040355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.040355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.166145 (E_RNA) where: Base-Base interactions energy: -198.941 where: short stacking energy: -76.958 Base-Backbone interact. energy: -0.203 local terms energy: -84.021843 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -13.789 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -265.389217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.389217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.407196 (E_RNA) where: Base-Base interactions energy: -186.601 where: short stacking energy: -76.729 Base-Backbone interact. energy: -0.453 local terms energy: -78.352501 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -12.696 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -251.173555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.173555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.248523 (E_RNA) where: Base-Base interactions energy: -181.307 where: short stacking energy: -68.052 Base-Backbone interact. energy: -0.099 local terms energy: -69.843335 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -9.610 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -243.455609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.455609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.579677 (E_RNA) where: Base-Base interactions energy: -174.350 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.414 local terms energy: -68.815038 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -13.340 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: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -236.979544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.979544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.080005 (E_RNA) where: Base-Base interactions energy: -169.737 where: short stacking energy: -63.435 Base-Backbone interact. energy: -1.507 local terms energy: -65.836203 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -12.030 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -226.618231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.618231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.761538 (E_RNA) where: Base-Base interactions energy: -167.949 where: short stacking energy: -63.110 Base-Backbone interact. energy: 1.964 local terms energy: -60.776624 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -10.363 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -236.191436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.191436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.353984 (E_RNA) where: Base-Base interactions energy: -173.395 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.243 local terms energy: -62.715797 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -11.323 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -288.647743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.647743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.656982 (E_RNA) where: Base-Base interactions energy: -206.282 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.180 local terms energy: -82.195208 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.009 (S_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: 165 Temperature: 0.950000 Total energy: -262.652861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.652861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.785271 (E_RNA) where: Base-Base interactions energy: -194.619 where: short stacking energy: -72.712 Base-Backbone interact. energy: -0.826 local terms energy: -67.340843 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -9.486 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -289.493876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.493876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.631771 (E_RNA) where: Base-Base interactions energy: -203.470 where: short stacking energy: -82.005 Base-Backbone interact. energy: -2.085 local terms energy: -84.076964 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -18.726 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -265.505537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.505537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.557657 (E_RNA) where: Base-Base interactions energy: -196.550 where: short stacking energy: -77.257 Base-Backbone interact. energy: -0.262 local terms energy: -68.745667 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -12.113 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -274.814741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.814741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892377 (E_RNA) where: Base-Base interactions energy: -197.603 where: short stacking energy: -76.694 Base-Backbone interact. energy: -1.301 local terms energy: -75.988633 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -16.105 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -244.584760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.584760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.726189 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -61.111 Base-Backbone interact. energy: 1.069 local terms energy: -71.847832 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -10.259 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -246.309080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.309080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.413968 (E_RNA) where: Base-Base interactions energy: -183.442 where: short stacking energy: -72.175 Base-Backbone interact. energy: -0.163 local terms energy: -62.809202 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -14.514 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -235.546700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.546700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.655526 (E_RNA) where: Base-Base interactions energy: -170.798 where: short stacking energy: -63.646 Base-Backbone interact. energy: 1.590 local terms energy: -66.448132 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -9.805 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: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -233.144368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.144368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.312665 (E_RNA) where: Base-Base interactions energy: -167.195 where: short stacking energy: -58.848 Base-Backbone interact. energy: -0.377 local terms energy: -65.740121 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -6.275 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: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -244.084868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.084868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.117413 (E_RNA) where: Base-Base interactions energy: -178.877 where: short stacking energy: -70.118 Base-Backbone interact. energy: -1.148 local terms energy: -64.092315 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -9.426 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -290.745201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.745201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.767684 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -77.661 Base-Backbone interact. energy: -0.059 local terms energy: -89.902819 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -17.228 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -260.849277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.849277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.879171 (E_RNA) where: Base-Base interactions energy: -185.509 where: short stacking energy: -66.431 Base-Backbone interact. energy: 0.836 local terms energy: -76.206241 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -11.662 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -275.007261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.047093 (E_RNA) where: Base-Base interactions energy: -190.339 where: short stacking energy: -71.334 Base-Backbone interact. energy: -0.702 local terms energy: -84.006657 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -16.543 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -268.026891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.026891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.050221 (E_RNA) where: Base-Base interactions energy: -192.674 where: short stacking energy: -73.993 Base-Backbone interact. energy: -1.422 local terms energy: -73.954386 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -11.053 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -251.304995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.304995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.335007 (E_RNA) where: Base-Base interactions energy: -180.500 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.671 local terms energy: -70.164487 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -8.623 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -258.946842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.946842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.014956 (E_RNA) where: Base-Base interactions energy: -189.050 where: short stacking energy: -76.996 Base-Backbone interact. energy: 0.909 local terms energy: -70.873400 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -17.047 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -251.059508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.059508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.179488 (E_RNA) where: Base-Base interactions energy: -177.643 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.207 local terms energy: -73.329487 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -12.799 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -216.858548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.858548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.961617 (E_RNA) where: Base-Base interactions energy: -158.367 where: short stacking energy: -56.874 Base-Backbone interact. energy: -1.179 local terms energy: -57.415234 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.103 (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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -232.194672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.194672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.343384 (E_RNA) where: Base-Base interactions energy: -168.788 where: short stacking energy: -66.363 Base-Backbone interact. energy: 1.152 local terms energy: -64.707895 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -7.923 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: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -231.027515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.027515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.027515 (E_RNA) where: Base-Base interactions energy: -166.669 where: short stacking energy: -58.539 Base-Backbone interact. energy: -0.424 local terms energy: -63.934664 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -12.554 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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -285.718179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.718179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.733705 (E_RNA) where: Base-Base interactions energy: -198.105 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.109 local terms energy: -87.520010 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.016 (S_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: 167 Temperature: 0.950000 Total energy: -285.752551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.752551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.791662 (E_RNA) where: Base-Base interactions energy: -201.288 where: short stacking energy: -82.286 Base-Backbone interact. energy: -0.447 local terms energy: -84.056551 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -19.712 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -265.144867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.144867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.318112 (E_RNA) where: Base-Base interactions energy: -194.878 where: short stacking energy: -72.749 Base-Backbone interact. energy: 0.048 local terms energy: -70.488738 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -10.179 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -287.571099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.571099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.637666 (E_RNA) where: Base-Base interactions energy: -202.595 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.809 local terms energy: -84.234366 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -21.927 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -252.367104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.367104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.367104 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -67.247 Base-Backbone interact. energy: -1.572 local terms energy: -62.333231 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -11.309 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: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -259.852443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.852443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.921654 (E_RNA) where: Base-Base interactions energy: -186.167 where: short stacking energy: -70.754 Base-Backbone interact. energy: 1.649 local terms energy: -75.402760 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -15.700 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -249.922040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.922040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.984561 (E_RNA) where: Base-Base interactions energy: -169.617 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.775 local terms energy: -79.592709 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -12.817 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -242.953018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.953018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.953018 (E_RNA) where: Base-Base interactions energy: -176.619 where: short stacking energy: -65.742 Base-Backbone interact. energy: -0.907 local terms energy: -65.426759 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -8.190 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -202.438340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.719626 (E_RNA) where: Base-Base interactions energy: -142.467 where: short stacking energy: -52.178 Base-Backbone interact. energy: -0.726 local terms energy: -60.526557 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -12.725 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -231.174277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.174277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.296095 (E_RNA) where: Base-Base interactions energy: -170.836 where: short stacking energy: -59.062 Base-Backbone interact. energy: -0.747 local terms energy: -59.713906 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -4.917 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -11.476 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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -293.626798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.626798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.635637 (E_RNA) where: Base-Base interactions energy: -208.373 where: short stacking energy: -81.795 Base-Backbone interact. energy: -0.218 local terms energy: -85.045302 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.009 (S_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: 168 Temperature: 0.950000 Total energy: -292.256994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.256994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.277909 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -80.592 Base-Backbone interact. energy: -0.763 local terms energy: -83.269952 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -18.935 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: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -279.633275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.633275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.674140 (E_RNA) where: Base-Base interactions energy: -192.791 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.703 local terms energy: -86.180004 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.041 (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: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -253.479384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.479384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.542189 (E_RNA) where: Base-Base interactions energy: -183.552 where: short stacking energy: -71.849 Base-Backbone interact. energy: -1.046 local terms energy: -68.943979 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -9.274 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -264.999314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.999314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.029312 (E_RNA) where: Base-Base interactions energy: -188.719 where: short stacking energy: -80.262 Base-Backbone interact. energy: -0.165 local terms energy: -76.144801 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -15.728 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -249.903890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.903890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.000457 (E_RNA) where: Base-Base interactions energy: -183.217 where: short stacking energy: -70.298 Base-Backbone interact. energy: 0.059 local terms energy: -66.841993 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -12.632 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -245.429617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.429617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.462782 (E_RNA) where: Base-Base interactions energy: -174.483 where: short stacking energy: -70.010 Base-Backbone interact. energy: -0.060 local terms energy: -70.920015 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -10.515 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -240.031457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.031457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.093052 (E_RNA) where: Base-Base interactions energy: -171.553 where: short stacking energy: -67.352 Base-Backbone interact. energy: 0.083 local terms energy: -68.623111 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -6.990 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: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -229.552608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.552608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620217 (E_RNA) where: Base-Base interactions energy: -171.416 where: short stacking energy: -66.414 Base-Backbone interact. energy: 2.332 local terms energy: -60.536201 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -4.737 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -181.299925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.299925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.951091 (E_RNA) where: Base-Base interactions energy: -130.936 where: short stacking energy: -52.654 Base-Backbone interact. energy: 1.123 local terms energy: -55.137924 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 3.651 (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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -290.918737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.918737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.092279 (E_RNA) where: Base-Base interactions energy: -207.670 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.778 local terms energy: -82.644624 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -19.838 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -277.197806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.197806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.321836 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -80.286 Base-Backbone interact. energy: 4.001 local terms energy: -83.345086 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -14.797 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -279.058680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.058680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.082339 (E_RNA) where: Base-Base interactions energy: -197.708 where: short stacking energy: -78.692 Base-Backbone interact. energy: -0.378 local terms energy: -80.996253 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -15.306 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -285.951831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.951831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.951831 (E_RNA) where: Base-Base interactions energy: -204.055 where: short stacking energy: -81.586 Base-Backbone interact. energy: -0.842 local terms energy: -81.054462 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -18.492 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: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -242.307940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.449346 (E_RNA) where: Base-Base interactions energy: -174.201 where: short stacking energy: -63.972 Base-Backbone interact. energy: -0.624 local terms energy: -67.624363 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -9.438 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: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -249.329948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.329948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.344962 (E_RNA) where: Base-Base interactions energy: -176.063 where: short stacking energy: -66.290 Base-Backbone interact. energy: 0.048 local terms energy: -73.330484 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.015 (S_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: 169 Temperature: 1.200000 Total energy: -252.797003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.797003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.905796 (E_RNA) where: Base-Base interactions energy: -186.647 where: short stacking energy: -76.894 Base-Backbone interact. energy: 1.167 local terms energy: -67.425478 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -14.506 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -237.920178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.920178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.958458 (E_RNA) where: Base-Base interactions energy: -174.357 where: short stacking energy: -68.440 Base-Backbone interact. energy: -0.070 local terms energy: -63.531168 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -9.209 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: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -231.890680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.890680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.977934 (E_RNA) where: Base-Base interactions energy: -172.572 where: short stacking energy: -66.877 Base-Backbone interact. energy: -0.441 local terms energy: -58.965547 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -6.663 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -192.999598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.999598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.900177 (E_RNA) where: Base-Base interactions energy: -144.566 where: short stacking energy: -59.589 Base-Backbone interact. energy: 0.858 local terms energy: -55.192301 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 5.901 (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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -287.887864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.887864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.916683 (E_RNA) where: Base-Base interactions energy: -200.749 where: short stacking energy: -80.060 Base-Backbone interact. energy: -1.003 local terms energy: -86.164715 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -14.653 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: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -287.421262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.421262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.450899 (E_RNA) where: Base-Base interactions energy: -205.875 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.584 local terms energy: -80.992346 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -17.018 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -282.031106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.031106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.068513 (E_RNA) where: Base-Base interactions energy: -200.357 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.303 local terms energy: -81.408648 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.037 (S_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: 170 Temperature: 1.050000 Total energy: -265.735150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.735150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.800822 (E_RNA) where: Base-Base interactions energy: -191.334 where: short stacking energy: -74.108 Base-Backbone interact. energy: -0.120 local terms energy: -74.347503 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -12.385 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -258.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.800139 (E_RNA) where: Base-Base interactions energy: -180.178 where: short stacking energy: -72.103 Base-Backbone interact. energy: -1.815 local terms energy: -76.807678 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -10.226 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -259.928307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.928307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.933200 (E_RNA) where: Base-Base interactions energy: -183.487 where: short stacking energy: -69.913 Base-Backbone interact. energy: -0.779 local terms energy: -75.666944 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -10.816 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -239.589271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.589271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.748119 (E_RNA) where: Base-Base interactions energy: -172.596 where: short stacking energy: -63.404 Base-Backbone interact. energy: 1.133 local terms energy: -68.284758 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -10.854 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -238.543347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.543347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.546469 (E_RNA) where: Base-Base interactions energy: -177.642 where: short stacking energy: -64.583 Base-Backbone interact. energy: 3.898 local terms energy: -64.802711 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.003 (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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -209.450887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.450887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.707910 (E_RNA) where: Base-Base interactions energy: -153.344 where: short stacking energy: -55.824 Base-Backbone interact. energy: 0.101 local terms energy: -59.464767 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 3.257 (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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -238.904007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.904007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.981264 (E_RNA) where: Base-Base interactions energy: -179.051 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.680 local terms energy: -59.250305 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -10.867 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -285.786393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.786393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.786393 (E_RNA) where: Base-Base interactions energy: -207.934 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.051 local terms energy: -77.801755 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -14.342 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: 171 Temperature: 0.950000 Total energy: -291.740767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.740767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.857307 (E_RNA) where: Base-Base interactions energy: -207.568 where: short stacking energy: -87.458 Base-Backbone interact. energy: -0.104 local terms energy: -84.185951 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -15.998 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: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -277.314985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.314985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.421853 (E_RNA) where: Base-Base interactions energy: -197.412 where: short stacking energy: -75.162 Base-Backbone interact. energy: 0.196 local terms energy: -80.206223 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -14.542 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -276.741049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.741049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.791149 (E_RNA) where: Base-Base interactions energy: -207.437 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.428 local terms energy: -68.925915 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -9.304 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.050 (S_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: 171 Temperature: 1.100000 Total energy: -245.220221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.220221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.356375 (E_RNA) where: Base-Base interactions energy: -175.185 where: short stacking energy: -72.727 Base-Backbone interact. energy: 1.002 local terms energy: -71.174009 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -10.248 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: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -259.043968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.043968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.348658 (E_RNA) where: Base-Base interactions energy: -182.595 where: short stacking energy: -73.414 Base-Backbone interact. energy: -0.330 local terms energy: -76.423239 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -11.480 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -246.178790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.178790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.187055 (E_RNA) where: Base-Base interactions energy: -175.257 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.312 local terms energy: -70.618775 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -12.504 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: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -231.674588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.674588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.826133 (E_RNA) where: Base-Base interactions energy: -178.660 where: short stacking energy: -70.385 Base-Backbone interact. energy: -0.206 local terms energy: -52.959783 where: bonds (distance) C4'-P energy: -6.792 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -9.660 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: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -227.526847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.526847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.821954 (E_RNA) where: Base-Base interactions energy: -164.511 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.655 local terms energy: -62.656413 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -8.106 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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -221.635316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.635316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.825394 (E_RNA) where: Base-Base interactions energy: -162.526 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.760 local terms energy: -58.539181 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -3.896 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: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -282.291006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.308478 (E_RNA) where: Base-Base interactions energy: -200.084 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.340 local terms energy: -81.885122 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -16.954 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -281.201215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.201215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.373865 (E_RNA) where: Base-Base interactions energy: -198.101 where: short stacking energy: -83.388 Base-Backbone interact. energy: 0.095 local terms energy: -83.367450 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -17.393 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: 172 Temperature: 1.000000 Total energy: -280.289569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.289569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.402558 (E_RNA) where: Base-Base interactions energy: -197.557 where: short stacking energy: -82.929 Base-Backbone interact. energy: -1.144 local terms energy: -81.701878 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -18.316 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: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -267.514367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.514367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.536394 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -79.420 Base-Backbone interact. energy: -0.540 local terms energy: -67.593815 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -14.080 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: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -267.800818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.800818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.933854 (E_RNA) where: Base-Base interactions energy: -195.529 where: short stacking energy: -77.403 Base-Backbone interact. energy: -0.483 local terms energy: -71.921291 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -15.265 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -253.705850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.705850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.893561 (E_RNA) where: Base-Base interactions energy: -184.897 where: short stacking energy: -68.608 Base-Backbone interact. energy: 0.350 local terms energy: -69.346013 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -13.108 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -241.580068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.580068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726106 (E_RNA) where: Base-Base interactions energy: -168.621 where: short stacking energy: -63.615 Base-Backbone interact. energy: -1.043 local terms energy: -72.061725 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -10.526 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -259.425981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.425981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494476 (E_RNA) where: Base-Base interactions energy: -189.527 where: short stacking energy: -74.169 Base-Backbone interact. energy: -0.105 local terms energy: -69.861577 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -14.986 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -228.101764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.101764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.159643 (E_RNA) where: Base-Base interactions energy: -170.866 where: short stacking energy: -59.048 Base-Backbone interact. energy: -0.084 local terms energy: -57.209533 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -6.439 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: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -235.800989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.800989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.800989 (E_RNA) where: Base-Base interactions energy: -170.772 where: short stacking energy: -60.229 Base-Backbone interact. energy: -0.311 local terms energy: -64.718363 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -10.740 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: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -289.154942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.154942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.154942 (E_RNA) where: Base-Base interactions energy: -195.954 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.161 local terms energy: -93.040285 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -22.640 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -280.952640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.952640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.029701 (E_RNA) where: Base-Base interactions energy: -195.952 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.392 local terms energy: -84.685600 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -19.363 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -285.989765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.989765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.089360 (E_RNA) where: Base-Base interactions energy: -196.663 where: short stacking energy: -81.806 Base-Backbone interact. energy: -0.330 local terms energy: -89.096006 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -22.533 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -267.713384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.713384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.824023 (E_RNA) where: Base-Base interactions energy: -187.168 where: short stacking energy: -74.414 Base-Backbone interact. energy: -0.407 local terms energy: -80.248092 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -13.975 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -263.431515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.431515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.536122 (E_RNA) where: Base-Base interactions energy: -190.016 where: short stacking energy: -76.478 Base-Backbone interact. energy: -0.039 local terms energy: -73.481027 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -15.403 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -266.151541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.151541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.459049 (E_RNA) where: Base-Base interactions energy: -187.459 where: short stacking energy: -73.445 Base-Backbone interact. energy: -1.220 local terms energy: -77.780064 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -10.480 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -251.288813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.288813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.429275 (E_RNA) where: Base-Base interactions energy: -187.039 where: short stacking energy: -79.617 Base-Backbone interact. energy: 2.051 local terms energy: -66.440859 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -11.362 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -237.497143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.497143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614907 (E_RNA) where: Base-Base interactions energy: -175.741 where: short stacking energy: -61.080 Base-Backbone interact. energy: 1.551 local terms energy: -63.424590 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -6.053 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -229.901582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.901582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.461977 (E_RNA) where: Base-Base interactions energy: -162.486 where: short stacking energy: -63.728 Base-Backbone interact. energy: 0.726 local terms energy: -68.701888 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -8.680 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: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -225.383003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.383003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.845802 (E_RNA) where: Base-Base interactions energy: -172.084 where: short stacking energy: -62.325 Base-Backbone interact. energy: -1.511 local terms energy: -52.250716 where: bonds (distance) C4'-P energy: -7.193 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -3.616 tors. eta vs tors. theta energy: -7.968 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -290.618763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.618763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.628406 (E_RNA) where: Base-Base interactions energy: -205.221 where: short stacking energy: -81.676 Base-Backbone interact. energy: -0.278 local terms energy: -85.129771 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.010 (S_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: 174 Temperature: 0.950000 Total energy: -293.338805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.338805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.340446 (E_RNA) where: Base-Base interactions energy: -207.078 where: short stacking energy: -84.955 Base-Backbone interact. energy: -0.171 local terms energy: -86.091848 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.002 (S_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: 174 Temperature: 1.000000 Total energy: -276.777217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.777217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.793907 (E_RNA) where: Base-Base interactions energy: -202.349 where: short stacking energy: -81.246 Base-Backbone interact. energy: -0.458 local terms energy: -73.986790 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -6.973 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -20.311 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -267.585002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.585002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.629767 (E_RNA) where: Base-Base interactions energy: -196.124 where: short stacking energy: -72.248 Base-Backbone interact. energy: -0.080 local terms energy: -71.425105 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -8.848 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: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -244.027217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.027217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.263484 (E_RNA) where: Base-Base interactions energy: -173.865 where: short stacking energy: -65.294 Base-Backbone interact. energy: 0.211 local terms energy: -70.609541 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -11.137 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -256.593470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.593470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.706007 (E_RNA) where: Base-Base interactions energy: -183.151 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.225 local terms energy: -73.329839 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -14.101 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: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -242.836452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.836452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.119803 (E_RNA) where: Base-Base interactions energy: -175.360 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.098 local terms energy: -67.661934 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -8.547 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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -234.313197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.313197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.313197 (E_RNA) where: Base-Base interactions energy: -166.274 where: short stacking energy: -59.898 Base-Backbone interact. energy: -1.070 local terms energy: -66.968636 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -8.668 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: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -226.747717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.747717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.878995 (E_RNA) where: Base-Base interactions energy: -162.264 where: short stacking energy: -59.922 Base-Backbone interact. energy: 2.593 local terms energy: -67.208417 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -8.451 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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -216.366203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.366203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.550558 (E_RNA) where: Base-Base interactions energy: -160.098 where: short stacking energy: -55.579 Base-Backbone interact. energy: 0.692 local terms energy: -57.145145 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -5.816 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -278.871783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.871783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.881583 (E_RNA) where: Base-Base interactions energy: -197.507 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.821 local terms energy: -80.553596 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.010 (S_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: 175 Temperature: 0.950000 Total energy: -281.266908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.266908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.317472 (E_RNA) where: Base-Base interactions energy: -197.702 where: short stacking energy: -76.168 Base-Backbone interact. energy: -0.261 local terms energy: -83.353757 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -18.241 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -274.170012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.170012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.206512 (E_RNA) where: Base-Base interactions energy: -189.594 where: short stacking energy: -78.761 Base-Backbone interact. energy: -0.010 local terms energy: -84.602816 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -14.809 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -266.330293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.330293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399074 (E_RNA) where: Base-Base interactions energy: -187.252 where: short stacking energy: -76.385 Base-Backbone interact. energy: 3.107 local terms energy: -82.254381 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -15.532 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: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -248.285851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.285851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.370099 (E_RNA) where: Base-Base interactions energy: -179.951 where: short stacking energy: -64.955 Base-Backbone interact. energy: 0.949 local terms energy: -69.368092 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -6.403 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -235.086773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.086773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.254343 (E_RNA) where: Base-Base interactions energy: -177.433 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.563 local terms energy: -57.258879 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -8.447 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -257.700817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.700817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.732514 (E_RNA) where: Base-Base interactions energy: -188.100 where: short stacking energy: -73.599 Base-Backbone interact. energy: 1.042 local terms energy: -70.674316 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -15.430 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -238.214903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.214903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.304669 (E_RNA) where: Base-Base interactions energy: -170.623 where: short stacking energy: -66.094 Base-Backbone interact. energy: 0.270 local terms energy: -67.951773 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -9.526 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -231.879305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.879305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.280377 (E_RNA) where: Base-Base interactions energy: -169.494 where: short stacking energy: -62.958 Base-Backbone interact. energy: -0.613 local terms energy: -62.173195 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -10.339 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: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -232.586226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.586226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.702639 (E_RNA) where: Base-Base interactions energy: -177.847 where: short stacking energy: -64.707 Base-Backbone interact. energy: -1.127 local terms energy: -53.728996 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -9.075 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -282.087013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.087013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.377313 (E_RNA) where: Base-Base interactions energy: -198.036 where: short stacking energy: -82.410 Base-Backbone interact. energy: -1.451 local terms energy: -82.890417 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -17.826 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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -283.050280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.050280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.129801 (E_RNA) where: Base-Base interactions energy: -200.275 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.454 local terms energy: -82.401612 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -13.374 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -279.587700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.587700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.655201 (E_RNA) where: Base-Base interactions energy: -195.561 where: short stacking energy: -76.489 Base-Backbone interact. energy: -0.489 local terms energy: -83.605883 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -14.512 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -270.798061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.798061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.192759 (E_RNA) where: Base-Base interactions energy: -187.685 where: short stacking energy: -73.097 Base-Backbone interact. energy: -1.060 local terms energy: -82.447542 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -21.189 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: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -254.703633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.703633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770856 (E_RNA) where: Base-Base interactions energy: -183.182 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.168 local terms energy: -71.420645 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -13.643 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -241.611865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.611865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.699614 (E_RNA) where: Base-Base interactions energy: -174.439 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.670 local terms energy: -66.590667 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -10.258 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -239.642934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.642934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.839266 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -67.045 Base-Backbone interact. energy: -0.216 local terms energy: -66.812453 where: bonds (distance) C4'-P energy: -8.461 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -11.977 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -253.529199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.529199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.759253 (E_RNA) where: Base-Base interactions energy: -180.897 where: short stacking energy: -68.412 Base-Backbone interact. energy: 2.723 local terms energy: -75.586006 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -12.729 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -228.826360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.826360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.168349 (E_RNA) where: Base-Base interactions energy: -163.712 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.389 local terms energy: -65.067872 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -10.083 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -228.029053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.029053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.054799 (E_RNA) where: Base-Base interactions energy: -160.738 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.699 local terms energy: -66.617578 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -8.310 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -284.793653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.793653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.815566 (E_RNA) where: Base-Base interactions energy: -204.687 where: short stacking energy: -82.823 Base-Backbone interact. energy: -1.054 local terms energy: -79.074722 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -16.737 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -281.757811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.757811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.757811 (E_RNA) where: Base-Base interactions energy: -201.949 where: short stacking energy: -83.282 Base-Backbone interact. energy: -0.787 local terms energy: -79.021480 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -17.692 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -288.179752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.179752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.286687 (E_RNA) where: Base-Base interactions energy: -200.269 where: short stacking energy: -77.475 Base-Backbone interact. energy: -1.510 local terms energy: -86.507923 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -17.998 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -278.557173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.557173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.758913 (E_RNA) where: Base-Base interactions energy: -195.023 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.183 local terms energy: -83.553493 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -20.506 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -263.048904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.048904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.054396 (E_RNA) where: Base-Base interactions energy: -187.301 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.343 local terms energy: -75.410033 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -15.359 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -248.199496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.199496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.516280 (E_RNA) where: Base-Base interactions energy: -178.378 where: short stacking energy: -65.500 Base-Backbone interact. energy: -1.365 local terms energy: -68.773371 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -10.073 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -245.636209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.636209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.815982 (E_RNA) where: Base-Base interactions energy: -170.996 where: short stacking energy: -63.615 Base-Backbone interact. energy: -0.427 local terms energy: -74.392599 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -7.947 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -240.293358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.293358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.422325 (E_RNA) where: Base-Base interactions energy: -170.495 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.568 local terms energy: -69.358857 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -13.076 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -249.058787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.058787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.155981 (E_RNA) where: Base-Base interactions energy: -181.123 where: short stacking energy: -68.875 Base-Backbone interact. energy: -0.683 local terms energy: -67.350469 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -11.044 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -9.812 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -227.808391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.808391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.287239 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -65.095 Base-Backbone interact. energy: -0.586 local terms energy: -61.828023 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -4.577 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: 178 Temperature: 0.900000 Total energy: -292.254395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.254395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.278300 (E_RNA) where: Base-Base interactions energy: -202.957 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.473 local terms energy: -88.848286 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -19.947 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: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -275.154224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.154224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.176863 (E_RNA) where: Base-Base interactions energy: -195.165 where: short stacking energy: -79.618 Base-Backbone interact. energy: -0.253 local terms energy: -79.758591 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -14.692 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: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -279.617381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.617381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.640775 (E_RNA) where: Base-Base interactions energy: -189.438 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.783 local terms energy: -89.420260 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -20.204 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: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -267.091918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.091918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.116594 (E_RNA) where: Base-Base interactions energy: -194.543 where: short stacking energy: -75.328 Base-Backbone interact. energy: -0.405 local terms energy: -72.168562 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.025 (S_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: 178 Temperature: 1.100000 Total energy: -250.784677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.784677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.784677 (E_RNA) where: Base-Base interactions energy: -178.592 where: short stacking energy: -72.805 Base-Backbone interact. energy: 3.607 local terms energy: -75.799212 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -12.403 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: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -248.411823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.411823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.863387 (E_RNA) where: Base-Base interactions energy: -171.828 where: short stacking energy: -68.598 Base-Backbone interact. energy: -0.280 local terms energy: -76.755570 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -14.162 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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -240.220336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.220336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.290213 (E_RNA) where: Base-Base interactions energy: -175.343 where: short stacking energy: -65.759 Base-Backbone interact. energy: -1.098 local terms energy: -63.848518 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -12.336 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: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -232.223352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.223352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.267757 (E_RNA) where: Base-Base interactions energy: -169.887 where: short stacking energy: -63.184 Base-Backbone interact. energy: -1.095 local terms energy: -61.285468 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.044 (S_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: 178 Temperature: 1.300000 Total energy: -243.872205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.872205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.139888 (E_RNA) where: Base-Base interactions energy: -175.805 where: short stacking energy: -64.652 Base-Backbone interact. energy: -0.220 local terms energy: -68.115191 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -10.303 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -224.129506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.129506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.253426 (E_RNA) where: Base-Base interactions energy: -160.386 where: short stacking energy: -63.160 Base-Backbone interact. energy: 1.081 local terms energy: -64.947867 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -12.014 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -283.307752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.307752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.372348 (E_RNA) where: Base-Base interactions energy: -200.780 where: short stacking energy: -84.031 Base-Backbone interact. energy: -0.024 local terms energy: -82.567897 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -21.202 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -282.426702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.426702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.508774 (E_RNA) where: Base-Base interactions energy: -197.715 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.076 local terms energy: -84.717308 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -18.194 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: 179 Temperature: 1.000000 Total energy: -272.448383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.448383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.789295 (E_RNA) where: Base-Base interactions energy: -188.257 where: short stacking energy: -74.110 Base-Backbone interact. energy: -0.029 local terms energy: -84.503723 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -13.770 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: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -270.880721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.880721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.987560 (E_RNA) where: Base-Base interactions energy: -190.095 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.030 local terms energy: -80.862866 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -15.716 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -261.022137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.022137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.221819 (E_RNA) where: Base-Base interactions energy: -191.520 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.632 local terms energy: -69.069855 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -9.057 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -246.461505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.461505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.461505 (E_RNA) where: Base-Base interactions energy: -181.596 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.412 local terms energy: -64.452992 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -9.389 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -237.102416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.102416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.121275 (E_RNA) where: Base-Base interactions energy: -169.302 where: short stacking energy: -64.014 Base-Backbone interact. energy: -0.597 local terms energy: -67.222178 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -4.763 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -245.089216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.089216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.207084 (E_RNA) where: Base-Base interactions energy: -174.404 where: short stacking energy: -69.329 Base-Backbone interact. energy: -0.362 local terms energy: -70.440320 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -10.917 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -238.498757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.498757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.699005 (E_RNA) where: Base-Base interactions energy: -167.389 where: short stacking energy: -67.615 Base-Backbone interact. energy: 2.202 local terms energy: -73.512553 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -9.285 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: 179 Temperature: 1.350000 Total energy: -221.328321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.328321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.527048 (E_RNA) where: Base-Base interactions energy: -165.231 where: short stacking energy: -68.812 Base-Backbone interact. energy: 1.513 local terms energy: -57.808583 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -7.857 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -13.002 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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -291.447243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.447243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.486487 (E_RNA) where: Base-Base interactions energy: -200.364 where: short stacking energy: -77.930 Base-Backbone interact. energy: -1.506 local terms energy: -89.616245 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -15.760 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -292.230362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.230362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.331331 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.169 local terms energy: -90.186731 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -22.457 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -276.489537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.489537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.548940 (E_RNA) where: Base-Base interactions energy: -200.737 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.958 local terms energy: -74.853770 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -16.539 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -250.782383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.782383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.849330 (E_RNA) where: Base-Base interactions energy: -172.387 where: short stacking energy: -69.724 Base-Backbone interact. energy: -0.990 local terms energy: -77.471797 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -15.224 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -249.922846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.922846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.050778 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.654 local terms energy: -67.691933 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -8.075 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: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -247.101880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.101880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.421579 (E_RNA) where: Base-Base interactions energy: -183.296 where: short stacking energy: -75.076 Base-Backbone interact. energy: 1.529 local terms energy: -65.655027 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -12.674 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -256.776416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.776416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.843240 (E_RNA) where: Base-Base interactions energy: -182.045 where: short stacking energy: -75.481 Base-Backbone interact. energy: -0.412 local terms energy: -74.386610 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -17.622 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -230.523329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.523329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.594917 (E_RNA) where: Base-Base interactions energy: -162.199 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.015 local terms energy: -68.381671 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -5.859 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -233.718937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.718937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.745828 (E_RNA) where: Base-Base interactions energy: -169.560 where: short stacking energy: -62.182 Base-Backbone interact. energy: 0.120 local terms energy: -64.305161 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.027 (S_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: 180 Temperature: 1.350000 Total energy: -222.240117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.240117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.662718 (E_RNA) where: Base-Base interactions energy: -163.152 where: short stacking energy: -61.212 Base-Backbone interact. energy: -0.420 local terms energy: -59.091274 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -4.542 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -293.299554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.299554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.317129 (E_RNA) where: Base-Base interactions energy: -204.497 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.194 local terms energy: -88.625639 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -18.846 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: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -292.978868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.225319 (E_RNA) where: Base-Base interactions energy: -204.190 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.293 local terms energy: -88.742223 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -18.650 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -282.315297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.315297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.508070 (E_RNA) where: Base-Base interactions energy: -194.642 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.483 local terms energy: -87.383011 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -19.506 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -263.665895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.665895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.017432 (E_RNA) where: Base-Base interactions energy: -183.861 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.052 local terms energy: -80.103964 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -14.884 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -251.740612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.740612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.066029 (E_RNA) where: Base-Base interactions energy: -182.105 where: short stacking energy: -66.667 Base-Backbone interact. energy: 0.472 local terms energy: -70.432531 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -11.366 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -255.723779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.723779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.751337 (E_RNA) where: Base-Base interactions energy: -185.608 where: short stacking energy: -71.981 Base-Backbone interact. energy: -0.234 local terms energy: -69.909165 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -17.379 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -247.258010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.258010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.350156 (E_RNA) where: Base-Base interactions energy: -177.805 where: short stacking energy: -67.211 Base-Backbone interact. energy: -0.733 local terms energy: -68.811940 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -11.563 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: 181 Temperature: 1.250000 Total energy: -233.501999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.501999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.536265 (E_RNA) where: Base-Base interactions energy: -164.926 where: short stacking energy: -67.598 Base-Backbone interact. energy: -0.446 local terms energy: -68.163759 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -10.138 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -234.657319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.657319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.795245 (E_RNA) where: Base-Base interactions energy: -169.455 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.006 local terms energy: -65.333968 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -8.758 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -224.680960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.680960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.874306 (E_RNA) where: Base-Base interactions energy: -158.453 where: short stacking energy: -56.228 Base-Backbone interact. energy: -0.659 local terms energy: -65.761791 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -7.942 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: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -287.304344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.304344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.304344 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.468 local terms energy: -80.546129 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -16.857 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -285.569861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.569861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.575627 (E_RNA) where: Base-Base interactions energy: -201.547 where: short stacking energy: -88.537 Base-Backbone interact. energy: -0.275 local terms energy: -83.753997 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.006 (S_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: 182 Temperature: 1.000000 Total energy: -280.984997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.984997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.030186 (E_RNA) where: Base-Base interactions energy: -202.791 where: short stacking energy: -84.390 Base-Backbone interact. energy: 0.533 local terms energy: -78.772691 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -19.030 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -265.969838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.969838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.022670 (E_RNA) where: Base-Base interactions energy: -192.372 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.733 local terms energy: -72.917996 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -15.114 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -261.130036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.130036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.131520 (E_RNA) where: Base-Base interactions energy: -181.858 where: short stacking energy: -74.631 Base-Backbone interact. energy: 0.098 local terms energy: -79.370582 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.001 (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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -248.066940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.066940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.084015 (E_RNA) where: Base-Base interactions energy: -191.326 where: short stacking energy: -75.020 Base-Backbone interact. energy: 0.596 local terms energy: -57.354004 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -9.216 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -250.585470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.585470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.648679 (E_RNA) where: Base-Base interactions energy: -174.368 where: short stacking energy: -66.271 Base-Backbone interact. energy: -0.425 local terms energy: -75.855480 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -14.227 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: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -249.143657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.143657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.249273 (E_RNA) where: Base-Base interactions energy: -177.004 where: short stacking energy: -73.720 Base-Backbone interact. energy: -0.012 local terms energy: -72.233207 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -16.001 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -225.960356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.960356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.231038 (E_RNA) where: Base-Base interactions energy: -157.832 where: short stacking energy: -58.566 Base-Backbone interact. energy: 0.891 local terms energy: -69.289814 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -7.770 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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -231.384184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.384184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.512370 (E_RNA) where: Base-Base interactions energy: -169.536 where: short stacking energy: -61.873 Base-Backbone interact. energy: 3.931 local terms energy: -65.907464 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -13.178 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -293.469532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.469532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.501857 (E_RNA) where: Base-Base interactions energy: -210.900 where: short stacking energy: -85.929 Base-Backbone interact. energy: -0.060 local terms energy: -82.541571 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -15.790 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: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -298.842303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.842303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.064987 (E_RNA) where: Base-Base interactions energy: -209.743 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.445 local terms energy: -88.876360 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -20.034 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: 183 Temperature: 1.000000 Total energy: -265.817158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.817158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.933069 (E_RNA) where: Base-Base interactions energy: -186.823 where: short stacking energy: -75.980 Base-Backbone interact. energy: -0.242 local terms energy: -78.868113 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -13.765 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -284.230956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.230956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.230956 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.748 local terms energy: -81.883333 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -21.018 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -273.080938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.080938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.122534 (E_RNA) where: Base-Base interactions energy: -185.902 where: short stacking energy: -84.112 Base-Backbone interact. energy: -0.823 local terms energy: -86.397985 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -17.178 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -264.260176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.260176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.442479 (E_RNA) where: Base-Base interactions energy: -186.470 where: short stacking energy: -73.507 Base-Backbone interact. energy: -0.541 local terms energy: -77.431533 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -18.071 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: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -247.890133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.890133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.991520 (E_RNA) where: Base-Base interactions energy: -173.391 where: short stacking energy: -66.359 Base-Backbone interact. energy: 0.189 local terms energy: -74.789853 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -10.795 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -236.982581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.982581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.306298 (E_RNA) where: Base-Base interactions energy: -175.347 where: short stacking energy: -70.453 Base-Backbone interact. energy: 3.483 local terms energy: -65.442479 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -6.237 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -13.492 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: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -236.685312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.685312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.000397 (E_RNA) where: Base-Base interactions energy: -164.009 where: short stacking energy: -58.382 Base-Backbone interact. energy: -0.057 local terms energy: -72.935262 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -11.993 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -221.581523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.581523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.732071 (E_RNA) where: Base-Base interactions energy: -161.002 where: short stacking energy: -54.712 Base-Backbone interact. energy: 1.892 local terms energy: -62.621792 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -5.979 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -293.258081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.258081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.431891 (E_RNA) where: Base-Base interactions energy: -207.178 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.110 local terms energy: -86.143717 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -18.147 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -272.688369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.688369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.735598 (E_RNA) where: Base-Base interactions energy: -192.431 where: short stacking energy: -78.312 Base-Backbone interact. energy: -0.046 local terms energy: -80.258810 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -14.252 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -268.556738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.556738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.683133 (E_RNA) where: Base-Base interactions energy: -183.545 where: short stacking energy: -76.949 Base-Backbone interact. energy: 0.396 local terms energy: -85.533857 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -16.775 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -256.916750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.916750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.930222 (E_RNA) where: Base-Base interactions energy: -185.597 where: short stacking energy: -69.305 Base-Backbone interact. energy: 1.077 local terms energy: -72.410562 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -13.907 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -266.724459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.724459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.821405 (E_RNA) where: Base-Base interactions energy: -187.048 where: short stacking energy: -70.067 Base-Backbone interact. energy: -0.163 local terms energy: -79.610495 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -14.794 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: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -260.548787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.548787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.671936 (E_RNA) where: Base-Base interactions energy: -185.700 where: short stacking energy: -70.935 Base-Backbone interact. energy: 0.816 local terms energy: -75.787380 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -14.373 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -240.148601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.148601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.193545 (E_RNA) where: Base-Base interactions energy: -176.530 where: short stacking energy: -65.255 Base-Backbone interact. energy: 1.597 local terms energy: -65.259723 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -7.508 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: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -252.308979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.308979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.588735 (E_RNA) where: Base-Base interactions energy: -185.711 where: short stacking energy: -72.679 Base-Backbone interact. energy: -0.180 local terms energy: -66.697842 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -13.233 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -244.257278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.257278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.339698 (E_RNA) where: Base-Base interactions energy: -181.967 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.664 local terms energy: -61.708409 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -6.375 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -236.450391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.450391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.903344 (E_RNA) where: Base-Base interactions energy: -165.984 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.145 local terms energy: -70.774812 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -15.040 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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -286.602500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.633358 (E_RNA) where: Base-Base interactions energy: -205.267 where: short stacking energy: -80.120 Base-Backbone interact. energy: 0.809 local terms energy: -82.175454 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -17.834 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -287.744911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.744911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.889620 (E_RNA) where: Base-Base interactions energy: -205.268 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.336 local terms energy: -82.285691 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -19.090 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -285.911185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.911185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.970196 (E_RNA) where: Base-Base interactions energy: -199.118 where: short stacking energy: -86.225 Base-Backbone interact. energy: 0.191 local terms energy: -87.043280 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -18.227 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -268.459087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.459087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.594868 (E_RNA) where: Base-Base interactions energy: -187.781 where: short stacking energy: -72.529 Base-Backbone interact. energy: -0.373 local terms energy: -80.440881 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -12.601 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -256.547975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.547975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.559234 (E_RNA) where: Base-Base interactions energy: -182.701 where: short stacking energy: -76.190 Base-Backbone interact. energy: 1.051 local terms energy: -74.909496 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -12.801 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -255.818421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.818421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.082685 (E_RNA) where: Base-Base interactions energy: -188.195 where: short stacking energy: -74.645 Base-Backbone interact. energy: 0.278 local terms energy: -68.166472 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -13.570 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: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -256.026433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.026433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.066752 (E_RNA) where: Base-Base interactions energy: -182.051 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.197 local terms energy: -73.819154 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -14.407 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -237.139041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.139041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.219406 (E_RNA) where: Base-Base interactions energy: -172.807 where: short stacking energy: -69.563 Base-Backbone interact. energy: 1.577 local terms energy: -65.990043 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -8.808 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -229.452374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.452374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.555802 (E_RNA) where: Base-Base interactions energy: -167.724 where: short stacking energy: -64.285 Base-Backbone interact. energy: -1.251 local terms energy: -60.581105 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.103 (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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -236.401625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.401625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.582904 (E_RNA) where: Base-Base interactions energy: -179.454 where: short stacking energy: -71.415 Base-Backbone interact. energy: -0.367 local terms energy: -56.761815 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -6.373 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -12.783 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -292.955299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.955299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.972502 (E_RNA) where: Base-Base interactions energy: -210.449 where: short stacking energy: -87.830 Base-Backbone interact. energy: -0.711 local terms energy: -81.812673 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -18.266 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -290.060506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.060506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.071425 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -82.881 Base-Backbone interact. energy: 0.475 local terms energy: -91.977937 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -21.944 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: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -267.112816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.112816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.121325 (E_RNA) where: Base-Base interactions energy: -187.129 where: short stacking energy: -77.858 Base-Backbone interact. energy: -0.409 local terms energy: -79.583378 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.009 (S_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: 186 Temperature: 1.050000 Total energy: -279.109370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.109370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.164511 (E_RNA) where: Base-Base interactions energy: -201.352 where: short stacking energy: -86.579 Base-Backbone interact. energy: -1.192 local terms energy: -76.620824 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -18.347 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -244.450856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.450856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.560548 (E_RNA) where: Base-Base interactions energy: -177.157 where: short stacking energy: -74.325 Base-Backbone interact. energy: -0.945 local terms energy: -66.457719 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -7.382 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -253.190252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.190252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.289622 (E_RNA) where: Base-Base interactions energy: -182.851 where: short stacking energy: -66.676 Base-Backbone interact. energy: -0.134 local terms energy: -70.305344 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -12.329 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -243.679472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.679472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.765453 (E_RNA) where: Base-Base interactions energy: -181.279 where: short stacking energy: -67.479 Base-Backbone interact. energy: -0.877 local terms energy: -61.609711 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -9.669 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: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -251.601046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.601046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.828443 (E_RNA) where: Base-Base interactions energy: -179.310 where: short stacking energy: -68.886 Base-Backbone interact. energy: -0.792 local terms energy: -71.725834 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -15.145 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -243.457700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.457700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.501495 (E_RNA) where: Base-Base interactions energy: -175.519 where: short stacking energy: -65.618 Base-Backbone interact. energy: -0.677 local terms energy: -67.305642 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.044 (S_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: 186 Temperature: 1.350000 Total energy: -232.529547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.529547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.728677 (E_RNA) where: Base-Base interactions energy: -170.855 where: short stacking energy: -66.802 Base-Backbone interact. energy: -1.259 local terms energy: -60.615222 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -10.433 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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -300.879506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.879506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.954383 (E_RNA) where: Base-Base interactions energy: -208.267 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.604 local terms energy: -92.082622 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -20.803 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -282.764120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.764120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.892013 (E_RNA) where: Base-Base interactions energy: -199.091 where: short stacking energy: -80.424 Base-Backbone interact. energy: -0.225 local terms energy: -83.576219 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -17.560 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: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -277.336558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.336558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.424492 (E_RNA) where: Base-Base interactions energy: -196.083 where: short stacking energy: -78.832 Base-Backbone interact. energy: -0.142 local terms energy: -81.199995 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -19.045 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -251.855278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.855278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.947107 (E_RNA) where: Base-Base interactions energy: -179.466 where: short stacking energy: -68.283 Base-Backbone interact. energy: 1.126 local terms energy: -73.606947 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -10.377 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: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -274.111422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.111422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.162776 (E_RNA) where: Base-Base interactions energy: -194.250 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.391 local terms energy: -79.522603 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -18.392 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -246.318903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.318903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.318903 (E_RNA) where: Base-Base interactions energy: -181.978 where: short stacking energy: -67.531 Base-Backbone interact. energy: 0.525 local terms energy: -64.865905 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -7.553 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -257.126011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.126011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.213508 (E_RNA) where: Base-Base interactions energy: -183.316 where: short stacking energy: -74.923 Base-Backbone interact. energy: -0.760 local terms energy: -73.137533 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -15.592 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -240.242547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.242547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.333012 (E_RNA) where: Base-Base interactions energy: -170.481 where: short stacking energy: -63.982 Base-Backbone interact. energy: -0.523 local terms energy: -69.328809 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -11.255 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: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -243.824204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.824204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.076680 (E_RNA) where: Base-Base interactions energy: -176.320 where: short stacking energy: -72.552 Base-Backbone interact. energy: -0.050 local terms energy: -67.705902 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -12.195 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -222.081824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.081824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.444055 (E_RNA) where: Base-Base interactions energy: -164.278 where: short stacking energy: -62.318 Base-Backbone interact. energy: 0.329 local terms energy: -58.495452 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -9.406 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: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -291.657421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.657421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.794653 (E_RNA) where: Base-Base interactions energy: -206.092 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.216 local terms energy: -85.486635 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -19.815 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -286.575435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.575435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.708026 (E_RNA) where: Base-Base interactions energy: -206.683 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.281 local terms energy: -79.744352 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -18.119 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -282.543373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.543373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.543926 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -81.993 Base-Backbone interact. energy: -0.134 local terms energy: -80.873934 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.001 (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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -259.143889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.143889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.212231 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -75.793 Base-Backbone interact. energy: 0.593 local terms energy: -65.728996 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -13.756 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: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -272.019504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.019504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.197999 (E_RNA) where: Base-Base interactions energy: -197.369 where: short stacking energy: -75.810 Base-Backbone interact. energy: -0.254 local terms energy: -74.574083 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -17.235 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -256.387181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.387181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.394345 (E_RNA) where: Base-Base interactions energy: -186.695 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.057 local terms energy: -69.641828 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -10.600 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -251.807737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.807737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.941147 (E_RNA) where: Base-Base interactions energy: -183.424 where: short stacking energy: -69.584 Base-Backbone interact. energy: -0.368 local terms energy: -68.149268 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -9.241 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -248.364673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.364673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.435324 (E_RNA) where: Base-Base interactions energy: -176.290 where: short stacking energy: -57.237 Base-Backbone interact. energy: -0.246 local terms energy: -71.899563 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -7.545 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -239.343977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.343977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.400472 (E_RNA) where: Base-Base interactions energy: -176.641 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.032 local terms energy: -62.727486 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -9.653 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -231.270517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.270517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.613406 (E_RNA) where: Base-Base interactions energy: -172.477 where: short stacking energy: -62.783 Base-Backbone interact. energy: 0.502 local terms energy: -59.638665 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -11.705 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: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -284.272131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.272131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.310382 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -76.487 Base-Backbone interact. energy: -0.747 local terms energy: -85.973728 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -15.032 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: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -272.403522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.403522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.543305 (E_RNA) where: Base-Base interactions energy: -200.198 where: short stacking energy: -83.311 Base-Backbone interact. energy: -0.036 local terms energy: -72.308983 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -21.355 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: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -265.983705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.983705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.009916 (E_RNA) where: Base-Base interactions energy: -186.455 where: short stacking energy: -71.036 Base-Backbone interact. energy: -0.914 local terms energy: -78.640667 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -10.425 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: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -272.979057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.979057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.992645 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -75.980 Base-Backbone interact. energy: -0.281 local terms energy: -80.688839 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.014 (S_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: 189 Temperature: 1.100000 Total energy: -263.407168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.407168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.479449 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -72.743 Base-Backbone interact. energy: 0.274 local terms energy: -75.755470 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -12.678 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -261.266928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.266928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.333229 (E_RNA) where: Base-Base interactions energy: -180.707 where: short stacking energy: -70.983 Base-Backbone interact. energy: -1.464 local terms energy: -79.161385 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -14.661 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -240.253146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.253146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.459518 (E_RNA) where: Base-Base interactions energy: -174.721 where: short stacking energy: -65.600 Base-Backbone interact. energy: 5.617 local terms energy: -71.355572 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -8.768 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: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -248.974170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.974170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.075751 (E_RNA) where: Base-Base interactions energy: -191.018 where: short stacking energy: -68.891 Base-Backbone interact. energy: -0.704 local terms energy: -57.353890 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -10.298 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -241.494146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.494146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.525094 (E_RNA) where: Base-Base interactions energy: -174.500 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.292 local terms energy: -66.732597 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -15.771 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -222.029709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.029709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.265243 (E_RNA) where: Base-Base interactions energy: -165.516 where: short stacking energy: -56.220 Base-Backbone interact. energy: 1.156 local terms energy: -57.905431 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -6.810 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: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -283.311447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.311447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.311447 (E_RNA) where: Base-Base interactions energy: -201.886 where: short stacking energy: -81.879 Base-Backbone interact. energy: -0.003 local terms energy: -81.422905 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -14.523 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -286.471482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.471482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.596073 (E_RNA) where: Base-Base interactions energy: -196.260 where: short stacking energy: -79.282 Base-Backbone interact. energy: -0.236 local terms energy: -90.100206 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -18.570 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: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -279.340752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.340752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.349163 (E_RNA) where: Base-Base interactions energy: -187.777 where: short stacking energy: -72.249 Base-Backbone interact. energy: -1.112 local terms energy: -90.460009 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -15.466 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -285.919608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.919608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.026872 (E_RNA) where: Base-Base interactions energy: -205.675 where: short stacking energy: -80.577 Base-Backbone interact. energy: 0.894 local terms energy: -81.246126 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -14.077 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -274.604547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.604547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.727359 (E_RNA) where: Base-Base interactions energy: -189.269 where: short stacking energy: -73.194 Base-Backbone interact. energy: -0.329 local terms energy: -85.130006 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -14.988 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: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -255.549418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.549418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.687279 (E_RNA) where: Base-Base interactions energy: -183.552 where: short stacking energy: -72.814 Base-Backbone interact. energy: -0.895 local terms energy: -71.240150 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -12.935 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: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -267.184922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.184922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.351942 (E_RNA) where: Base-Base interactions energy: -182.519 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.688 local terms energy: -84.144786 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -18.399 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -241.057269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.057269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.155777 (E_RNA) where: Base-Base interactions energy: -171.924 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.528 local terms energy: -68.703781 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -9.980 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -239.323752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.323752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.944670 (E_RNA) where: Base-Base interactions energy: -176.172 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.232 local terms energy: -63.540623 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -8.141 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: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -239.493875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.493875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.579698 (E_RNA) where: Base-Base interactions energy: -170.883 where: short stacking energy: -63.075 Base-Backbone interact. energy: -0.730 local terms energy: -67.967084 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -13.769 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: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -290.198212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.198212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.284060 (E_RNA) where: Base-Base interactions energy: -204.790 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.146 local terms energy: -85.347508 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -18.079 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -285.007145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.007145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.034799 (E_RNA) where: Base-Base interactions energy: -201.588 where: short stacking energy: -84.862 Base-Backbone interact. energy: 0.093 local terms energy: -83.539885 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -19.492 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: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -282.944119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.944119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.080802 (E_RNA) where: Base-Base interactions energy: -201.206 where: short stacking energy: -84.773 Base-Backbone interact. energy: -1.022 local terms energy: -80.853059 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -10.135 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -20.820 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -272.256422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.256422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476012 (E_RNA) where: Base-Base interactions energy: -195.844 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.457 local terms energy: -76.174939 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -16.886 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -262.847828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.847828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.854694 (E_RNA) where: Base-Base interactions energy: -185.823 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.102 local terms energy: -76.929259 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -10.633 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -241.226744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.226744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.245076 (E_RNA) where: Base-Base interactions energy: -165.030 where: short stacking energy: -61.100 Base-Backbone interact. energy: -0.626 local terms energy: -75.589494 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -5.552 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -262.266559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.266559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.383969 (E_RNA) where: Base-Base interactions energy: -190.434 where: short stacking energy: -80.785 Base-Backbone interact. energy: -0.778 local terms energy: -71.172261 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -15.519 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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -240.026851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.026851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.192074 (E_RNA) where: Base-Base interactions energy: -168.312 where: short stacking energy: -61.642 Base-Backbone interact. energy: 0.029 local terms energy: -71.908950 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -7.371 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -234.026783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.026783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.170453 (E_RNA) where: Base-Base interactions energy: -169.876 where: short stacking energy: -62.647 Base-Backbone interact. energy: 0.725 local terms energy: -65.019433 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -5.676 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -261.546818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.546818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.602349 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -75.036 Base-Backbone interact. energy: -0.620 local terms energy: -73.819448 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -16.790 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -287.175059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.175059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.296076 (E_RNA) where: Base-Base interactions energy: -200.615 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.981 local terms energy: -85.699376 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -20.938 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -285.656427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.656427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.682423 (E_RNA) where: Base-Base interactions energy: -201.356 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.245 local terms energy: -84.081357 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -18.591 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: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -278.448549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.448549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.571435 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -79.776 Base-Backbone interact. energy: -0.115 local terms energy: -82.127149 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -15.618 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -260.118547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.118547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.122556 (E_RNA) where: Base-Base interactions energy: -189.415 where: short stacking energy: -71.594 Base-Backbone interact. energy: -0.390 local terms energy: -70.317909 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -11.860 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -261.069657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.069657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.269573 (E_RNA) where: Base-Base interactions energy: -182.083 where: short stacking energy: -70.632 Base-Backbone interact. energy: 0.185 local terms energy: -79.371090 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -15.715 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -247.635723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.635723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.772572 (E_RNA) where: Base-Base interactions energy: -188.931 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.757 local terms energy: -58.084855 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -6.092 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -251.521888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.521888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.527679 (E_RNA) where: Base-Base interactions energy: -181.798 where: short stacking energy: -67.469 Base-Backbone interact. energy: 0.370 local terms energy: -70.099801 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.006 (S_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: 192 Temperature: 1.250000 Total energy: -239.519660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.519660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.605582 (E_RNA) where: Base-Base interactions energy: -166.462 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.242 local terms energy: -72.901946 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -5.378 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -256.772159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.772159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.904693 (E_RNA) where: Base-Base interactions energy: -182.671 where: short stacking energy: -66.260 Base-Backbone interact. energy: -0.142 local terms energy: -74.091720 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -11.612 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -228.213877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.213877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.239075 (E_RNA) where: Base-Base interactions energy: -167.542 where: short stacking energy: -62.299 Base-Backbone interact. energy: -0.681 local terms energy: -60.016108 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -296.664234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.664234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.665649 (E_RNA) where: Base-Base interactions energy: -203.822 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.819 local terms energy: -92.024667 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.001 (S_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: 193 Temperature: 0.950000 Total energy: -277.948170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.948170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.980057 (E_RNA) where: Base-Base interactions energy: -197.458 where: short stacking energy: -76.463 Base-Backbone interact. energy: -0.076 local terms energy: -80.446123 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -14.139 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -280.165892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.165892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.192930 (E_RNA) where: Base-Base interactions energy: -193.415 where: short stacking energy: -76.370 Base-Backbone interact. energy: -0.325 local terms energy: -86.452380 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.027 (S_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: 193 Temperature: 1.050000 Total energy: -274.827498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.827498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.864936 (E_RNA) where: Base-Base interactions energy: -195.757 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.401 local terms energy: -78.706975 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.037 (S_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: 193 Temperature: 1.100000 Total energy: -263.781327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.781327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.046250 (E_RNA) where: Base-Base interactions energy: -188.520 where: short stacking energy: -75.018 Base-Backbone interact. energy: 0.653 local terms energy: -76.178763 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -10.592 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -247.302293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.302293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.711359 (E_RNA) where: Base-Base interactions energy: -171.964 where: short stacking energy: -64.512 Base-Backbone interact. energy: -0.968 local terms energy: -74.779356 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -10.831 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -254.637733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.637733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.646486 (E_RNA) where: Base-Base interactions energy: -179.057 where: short stacking energy: -70.724 Base-Backbone interact. energy: -0.522 local terms energy: -75.066993 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.009 (S_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: 193 Temperature: 1.250000 Total energy: -262.157406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.157406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.228111 (E_RNA) where: Base-Base interactions energy: -184.091 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.143 local terms energy: -77.993859 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -15.698 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: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -239.685020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.685020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.922963 (E_RNA) where: Base-Base interactions energy: -173.089 where: short stacking energy: -64.982 Base-Backbone interact. energy: 0.319 local terms energy: -67.152978 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -8.038 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -225.120466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.120466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.210551 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -59.717 Base-Backbone interact. energy: 1.587 local terms energy: -61.063473 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -8.027 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -293.165576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.165576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.227889 (E_RNA) where: Base-Base interactions energy: -201.292 where: short stacking energy: -84.786 Base-Backbone interact. energy: -1.207 local terms energy: -90.729440 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -19.343 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -291.229007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.229007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.293607 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.124 local terms energy: -87.970249 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -22.925 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -271.090371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.090371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.138722 (E_RNA) where: Base-Base interactions energy: -193.300 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.067 local terms energy: -77.771839 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -16.325 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -263.616299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.616299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.726440 (E_RNA) where: Base-Base interactions energy: -187.078 where: short stacking energy: -71.438 Base-Backbone interact. energy: -0.257 local terms energy: -76.391801 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -13.262 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: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -264.110181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.110181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.121074 (E_RNA) where: Base-Base interactions energy: -189.519 where: short stacking energy: -71.005 Base-Backbone interact. energy: 0.092 local terms energy: -74.693822 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -12.234 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -246.717152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.765965 (E_RNA) where: Base-Base interactions energy: -188.399 where: short stacking energy: -68.522 Base-Backbone interact. energy: -0.347 local terms energy: -58.020603 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.049 (S_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: 194 Temperature: 1.200000 Total energy: -257.718878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.718878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.819319 (E_RNA) where: Base-Base interactions energy: -178.346 where: short stacking energy: -77.577 Base-Backbone interact. energy: -0.313 local terms energy: -79.160032 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -14.963 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -241.704330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.704330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.011163 (E_RNA) where: Base-Base interactions energy: -178.270 where: short stacking energy: -72.459 Base-Backbone interact. energy: 1.114 local terms energy: -64.855423 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -9.065 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -14.862 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -231.363722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.363722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.649717 (E_RNA) where: Base-Base interactions energy: -167.205 where: short stacking energy: -63.497 Base-Backbone interact. energy: -0.364 local terms energy: -64.080198 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -6.640 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -228.486440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.486440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.696789 (E_RNA) where: Base-Base interactions energy: -168.852 where: short stacking energy: -66.078 Base-Backbone interact. energy: 0.065 local terms energy: -59.909430 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -7.149 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -281.729370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.729370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.855000 (E_RNA) where: Base-Base interactions energy: -193.405 where: short stacking energy: -77.765 Base-Backbone interact. energy: -0.705 local terms energy: -87.745265 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -16.464 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -279.249340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.249340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.285682 (E_RNA) where: Base-Base interactions energy: -196.750 where: short stacking energy: -79.016 Base-Backbone interact. energy: -0.408 local terms energy: -82.127525 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -18.423 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -280.560175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.560175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.589989 (E_RNA) where: Base-Base interactions energy: -203.108 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.254 local terms energy: -77.227217 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -21.605 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: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -261.740286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.740286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.882301 (E_RNA) where: Base-Base interactions energy: -191.327 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.131 local terms energy: -70.424160 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -14.996 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -259.918608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.918608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.919708 (E_RNA) where: Base-Base interactions energy: -181.284 where: short stacking energy: -63.790 Base-Backbone interact. energy: -0.227 local terms energy: -78.408622 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.001 (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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -251.333004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.333004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.466655 (E_RNA) where: Base-Base interactions energy: -183.679 where: short stacking energy: -64.894 Base-Backbone interact. energy: 1.788 local terms energy: -69.575310 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -15.587 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: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -236.535810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.535810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.542517 (E_RNA) where: Base-Base interactions energy: -168.518 where: short stacking energy: -58.785 Base-Backbone interact. energy: -1.013 local terms energy: -67.011670 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -9.620 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -252.498917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.498917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.583913 (E_RNA) where: Base-Base interactions energy: -181.553 where: short stacking energy: -70.213 Base-Backbone interact. energy: 0.018 local terms energy: -71.049290 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -13.371 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -236.004939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.004939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.190765 (E_RNA) where: Base-Base interactions energy: -168.781 where: short stacking energy: -61.653 Base-Backbone interact. energy: 0.142 local terms energy: -67.551186 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -6.643 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -233.379195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.379195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.431816 (E_RNA) where: Base-Base interactions energy: -175.670 where: short stacking energy: -69.761 Base-Backbone interact. energy: 1.113 local terms energy: -58.874941 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -9.756 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -282.663783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.663783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.780888 (E_RNA) where: Base-Base interactions energy: -205.559 where: short stacking energy: -86.332 Base-Backbone interact. energy: -0.061 local terms energy: -77.160586 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -18.919 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -284.497876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.497876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.622093 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.691 local terms energy: -83.211744 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -16.812 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -267.039277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.039277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.443449 (E_RNA) where: Base-Base interactions energy: -190.034 where: short stacking energy: -74.893 Base-Backbone interact. energy: -0.295 local terms energy: -77.114760 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -12.347 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -278.677701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.677701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.692207 (E_RNA) where: Base-Base interactions energy: -193.527 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.505 local terms energy: -84.660807 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.015 (S_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: 196 Temperature: 1.100000 Total energy: -261.481754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.481754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.509236 (E_RNA) where: Base-Base interactions energy: -183.414 where: short stacking energy: -64.840 Base-Backbone interact. energy: -0.313 local terms energy: -77.781627 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.027 (S_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: -259.134821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.134821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.143681 (E_RNA) where: Base-Base interactions energy: -185.517 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.651 local terms energy: -72.976000 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.009 (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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -253.295003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.295003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.412946 (E_RNA) where: Base-Base interactions energy: -178.806 where: short stacking energy: -73.918 Base-Backbone interact. energy: -0.073 local terms energy: -74.533842 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -16.199 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: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -234.838301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.838301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.901142 (E_RNA) where: Base-Base interactions energy: -169.136 where: short stacking energy: -61.654 Base-Backbone interact. energy: 0.448 local terms energy: -66.213409 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -8.040 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: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -230.658456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.658456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.689821 (E_RNA) where: Base-Base interactions energy: -165.158 where: short stacking energy: -64.093 Base-Backbone interact. energy: -0.696 local terms energy: -64.836294 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -8.049 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -230.422969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.422969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.590997 (E_RNA) where: Base-Base interactions energy: -164.659 where: short stacking energy: -63.857 Base-Backbone interact. energy: 1.652 local terms energy: -67.584881 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -9.291 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: 197 Temperature: 0.900000 Total energy: -289.497370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.497370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.497370 (E_RNA) where: Base-Base interactions energy: -202.659 where: short stacking energy: -84.078 Base-Backbone interact. energy: -0.839 local terms energy: -85.999408 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -19.036 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -270.467197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.467197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.485643 (E_RNA) where: Base-Base interactions energy: -197.165 where: short stacking energy: -79.107 Base-Backbone interact. energy: -0.574 local terms energy: -72.747368 where: bonds (distance) C4'-P energy: -7.417 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -15.027 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: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -274.407422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.407422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.606109 (E_RNA) where: Base-Base interactions energy: -193.004 where: short stacking energy: -76.187 Base-Backbone interact. energy: -0.226 local terms energy: -81.376081 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -18.139 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -278.218405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.218405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.239668 (E_RNA) where: Base-Base interactions energy: -191.732 where: short stacking energy: -78.114 Base-Backbone interact. energy: -0.241 local terms energy: -86.266732 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -21.993 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: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -265.517868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.517868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.672657 (E_RNA) where: Base-Base interactions energy: -179.655 where: short stacking energy: -74.325 Base-Backbone interact. energy: -0.456 local terms energy: -85.561624 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -14.519 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -262.468798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.468798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.528641 (E_RNA) where: Base-Base interactions energy: -188.812 where: short stacking energy: -67.033 Base-Backbone interact. energy: -1.143 local terms energy: -72.573972 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -14.667 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -255.038577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.038577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.046143 (E_RNA) where: Base-Base interactions energy: -179.717 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.265 local terms energy: -75.063549 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -16.503 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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -247.359546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.359546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.359546 (E_RNA) where: Base-Base interactions energy: -183.917 where: short stacking energy: -71.930 Base-Backbone interact. energy: 1.457 local terms energy: -64.898800 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -12.368 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -230.953395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.953395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.011117 (E_RNA) where: Base-Base interactions energy: -170.678 where: short stacking energy: -65.501 Base-Backbone interact. energy: -0.238 local terms energy: -60.095270 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -9.380 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -224.306453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.306453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.444011 (E_RNA) where: Base-Base interactions energy: -168.883 where: short stacking energy: -61.915 Base-Backbone interact. energy: -0.952 local terms energy: -54.608676 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -10.610 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -279.550420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.550420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.589990 (E_RNA) where: Base-Base interactions energy: -190.556 where: short stacking energy: -75.267 Base-Backbone interact. energy: -0.923 local terms energy: -88.110735 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -16.319 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -280.956388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.956388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.002122 (E_RNA) where: Base-Base interactions energy: -198.279 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.180 local terms energy: -82.542816 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -10.677 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -283.613466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.613466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.623727 (E_RNA) where: Base-Base interactions energy: -202.462 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.525 local terms energy: -80.637229 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.010 (S_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: 198 Temperature: 1.050000 Total energy: -270.442486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.442486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.497956 (E_RNA) where: Base-Base interactions energy: -193.734 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.238 local terms energy: -76.526286 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -11.119 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -261.218023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.218023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.268170 (E_RNA) where: Base-Base interactions energy: -185.466 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.450 local terms energy: -75.352455 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.050 (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: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -250.736203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.736203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.736203 (E_RNA) where: Base-Base interactions energy: -191.366 where: short stacking energy: -73.840 Base-Backbone interact. energy: -0.111 local terms energy: -59.258427 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -9.381 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -10.573 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: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -247.612570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.612570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.614241 (E_RNA) where: Base-Base interactions energy: -180.863 where: short stacking energy: -71.508 Base-Backbone interact. energy: 1.209 local terms energy: -67.960500 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.002 (S_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: 198 Temperature: 1.250000 Total energy: -264.224087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.224087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.268543 (E_RNA) where: Base-Base interactions energy: -187.773 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.844 local terms energy: -75.651761 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.044 (S_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: 198 Temperature: 1.300000 Total energy: -231.891976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.891976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.148012 (E_RNA) where: Base-Base interactions energy: -174.150 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.236 local terms energy: -57.761388 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -8.869 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -228.484001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.484001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.570608 (E_RNA) where: Base-Base interactions energy: -175.708 where: short stacking energy: -61.418 Base-Backbone interact. energy: -0.319 local terms energy: -52.543429 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -6.765 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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -282.619284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.619284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.752640 (E_RNA) where: Base-Base interactions energy: -200.442 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.016 local terms energy: -82.294600 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -14.675 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -281.652812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.652812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.811541 (E_RNA) where: Base-Base interactions energy: -197.889 where: short stacking energy: -75.382 Base-Backbone interact. energy: 0.287 local terms energy: -84.209294 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -19.800 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: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -285.469857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.469857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.486651 (E_RNA) where: Base-Base interactions energy: -198.322 where: short stacking energy: -83.575 Base-Backbone interact. energy: -0.750 local terms energy: -86.414777 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -19.541 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -268.708879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.708879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.801936 (E_RNA) where: Base-Base interactions energy: -189.506 where: short stacking energy: -74.834 Base-Backbone interact. energy: 0.190 local terms energy: -79.485630 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -13.781 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -269.038881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.038881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.087168 (E_RNA) where: Base-Base interactions energy: -194.418 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.382 local terms energy: -74.286835 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -14.774 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -242.685855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.685855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.742979 (E_RNA) where: Base-Base interactions energy: -178.315 where: short stacking energy: -64.191 Base-Backbone interact. energy: 1.670 local terms energy: -66.097955 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -11.906 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -250.744947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.744947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.065796 (E_RNA) where: Base-Base interactions energy: -176.826 where: short stacking energy: -69.175 Base-Backbone interact. energy: -0.427 local terms energy: -73.812816 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -11.934 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -233.738698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.738698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.866432 (E_RNA) where: Base-Base interactions energy: -169.603 where: short stacking energy: -66.883 Base-Backbone interact. energy: 0.283 local terms energy: -64.547041 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -3.851 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -248.049061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.049061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.212455 (E_RNA) where: Base-Base interactions energy: -175.508 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.271 local terms energy: -72.433292 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -13.393 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -233.133391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.133391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.133391 (E_RNA) where: Base-Base interactions energy: -174.837 where: short stacking energy: -66.523 Base-Backbone interact. energy: -1.216 local terms energy: -57.080540 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -9.676 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: 200 Temperature: 0.900000 Total energy: -289.280028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.280028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.283464 (E_RNA) where: Base-Base interactions energy: -198.998 where: short stacking energy: -85.509 Base-Backbone interact. energy: -0.478 local terms energy: -89.807366 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.003 (S_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: 200 Temperature: 0.950000 Total energy: -286.169641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.169641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.192604 (E_RNA) where: Base-Base interactions energy: -202.744 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.213 local terms energy: -83.234829 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -17.662 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -280.642722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.642722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.746547 (E_RNA) where: Base-Base interactions energy: -195.629 where: short stacking energy: -79.644 Base-Backbone interact. energy: -0.100 local terms energy: -85.017413 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -17.813 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -268.508841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.508841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.722364 (E_RNA) where: Base-Base interactions energy: -184.623 where: short stacking energy: -69.850 Base-Backbone interact. energy: -0.691 local terms energy: -83.408749 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -17.972 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -252.430660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.430660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.562860 (E_RNA) where: Base-Base interactions energy: -174.712 where: short stacking energy: -61.934 Base-Backbone interact. energy: -2.355 local terms energy: -75.495095 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -11.550 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -254.445586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.445586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.487619 (E_RNA) where: Base-Base interactions energy: -183.892 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.459 local terms energy: -70.136821 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -12.161 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -254.145353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.145353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.314853 (E_RNA) where: Base-Base interactions energy: -175.354 where: short stacking energy: -69.991 Base-Backbone interact. energy: -0.696 local terms energy: -78.265506 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -19.319 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -228.687284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.687284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.985588 (E_RNA) where: Base-Base interactions energy: -167.960 where: short stacking energy: -63.985 Base-Backbone interact. energy: -0.925 local terms energy: -60.101176 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -6.988 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: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -233.370469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.370469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.821687 (E_RNA) where: Base-Base interactions energy: -168.590 where: short stacking energy: -66.660 Base-Backbone interact. energy: -1.210 local terms energy: -64.021570 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -7.776 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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -237.305327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.305327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.553038 (E_RNA) where: Base-Base interactions energy: -167.090 where: short stacking energy: -62.085 Base-Backbone interact. energy: -0.464 local terms energy: -69.999383 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -10.997 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -288.780083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.780083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.902219 (E_RNA) where: Base-Base interactions energy: -195.724 where: short stacking energy: -78.311 Base-Backbone interact. energy: -0.622 local terms energy: -92.556350 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -20.809 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: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -285.600891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.600891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.688767 (E_RNA) where: Base-Base interactions energy: -199.650 where: short stacking energy: -81.503 Base-Backbone interact. energy: -0.178 local terms energy: -85.861240 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -17.695 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -277.418684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.418684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.500742 (E_RNA) where: Base-Base interactions energy: -190.658 where: short stacking energy: -78.852 Base-Backbone interact. energy: -0.255 local terms energy: -86.587271 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -20.422 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -286.285782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.285782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.311289 (E_RNA) where: Base-Base interactions energy: -205.381 where: short stacking energy: -83.058 Base-Backbone interact. energy: -0.165 local terms energy: -80.765484 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -17.452 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -258.187450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.187450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.331529 (E_RNA) where: Base-Base interactions energy: -187.258 where: short stacking energy: -76.567 Base-Backbone interact. energy: -0.838 local terms energy: -70.235722 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -8.189 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -267.427841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.427841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.494610 (E_RNA) where: Base-Base interactions energy: -194.709 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.577 local terms energy: -72.208605 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -13.127 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -249.578882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.578882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.660866 (E_RNA) where: Base-Base interactions energy: -188.920 where: short stacking energy: -71.977 Base-Backbone interact. energy: -0.616 local terms energy: -60.125484 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -10.303 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -235.772982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.772982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.824870 (E_RNA) where: Base-Base interactions energy: -176.003 where: short stacking energy: -70.391 Base-Backbone interact. energy: 1.175 local terms energy: -60.996663 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -5.778 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -233.156422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.156422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.277703 (E_RNA) where: Base-Base interactions energy: -160.908 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.617 local terms energy: -71.752469 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -9.708 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -229.605957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.605957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.668084 (E_RNA) where: Base-Base interactions energy: -170.135 where: short stacking energy: -60.490 Base-Backbone interact. energy: -0.886 local terms energy: -58.647110 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -5.002 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -293.129948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.129948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.286128 (E_RNA) where: Base-Base interactions energy: -203.439 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.065 local terms energy: -89.781421 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -20.018 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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -284.292556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.292556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.537304 (E_RNA) where: Base-Base interactions energy: -200.465 where: short stacking energy: -79.975 Base-Backbone interact. energy: -0.824 local terms energy: -83.248343 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -21.395 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: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -274.069714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.069714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.111099 (E_RNA) where: Base-Base interactions energy: -193.929 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.031 local terms energy: -80.151452 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.041 (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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -279.504097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.504097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.551383 (E_RNA) where: Base-Base interactions energy: -203.512 where: short stacking energy: -79.573 Base-Backbone interact. energy: -0.108 local terms energy: -75.931154 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -14.276 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -266.136208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.136208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.256955 (E_RNA) where: Base-Base interactions energy: -186.153 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.416 local terms energy: -79.687686 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -12.350 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -251.150242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.150242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.157765 (E_RNA) where: Base-Base interactions energy: -178.791 where: short stacking energy: -66.875 Base-Backbone interact. energy: -0.213 local terms energy: -72.153503 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -7.554 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -246.613965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.613965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.613965 (E_RNA) where: Base-Base interactions energy: -185.605 where: short stacking energy: -71.488 Base-Backbone interact. energy: 1.684 local terms energy: -62.692844 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -11.984 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -248.529857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.529857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.614928 (E_RNA) where: Base-Base interactions energy: -188.259 where: short stacking energy: -71.599 Base-Backbone interact. energy: 1.063 local terms energy: -61.419241 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -12.452 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: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -241.957496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.957496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.006775 (E_RNA) where: Base-Base interactions energy: -175.834 where: short stacking energy: -66.573 Base-Backbone interact. energy: -0.117 local terms energy: -66.055293 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.049 (S_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: -229.511558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.511558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620291 (E_RNA) where: Base-Base interactions energy: -169.603 where: short stacking energy: -64.755 Base-Backbone interact. energy: 1.444 local terms energy: -61.461275 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -8.088 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: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -290.277043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.277043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.364237 (E_RNA) where: Base-Base interactions energy: -207.522 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.856 local terms energy: -81.985714 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -15.677 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: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -282.801318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.801318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.897281 (E_RNA) where: Base-Base interactions energy: -203.211 where: short stacking energy: -72.224 Base-Backbone interact. energy: -0.680 local terms energy: -79.006811 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -15.843 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: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -278.842484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.842484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.872442 (E_RNA) where: Base-Base interactions energy: -196.716 where: short stacking energy: -79.065 Base-Backbone interact. energy: -1.396 local terms energy: -80.760274 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -15.017 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -275.050408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.050408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.051685 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -77.949 Base-Backbone interact. energy: 0.456 local terms energy: -80.281061 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.001 (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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -266.857333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.857333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.108637 (E_RNA) where: Base-Base interactions energy: -195.930 where: short stacking energy: -81.732 Base-Backbone interact. energy: -0.697 local terms energy: -70.481680 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -17.192 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: 203 Temperature: 1.150000 Total energy: -245.090086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.090086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.164889 (E_RNA) where: Base-Base interactions energy: -172.788 where: short stacking energy: -66.853 Base-Backbone interact. energy: -0.607 local terms energy: -71.770340 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -8.618 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: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -244.546186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.546186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.568305 (E_RNA) where: Base-Base interactions energy: -175.034 where: short stacking energy: -71.924 Base-Backbone interact. energy: 0.466 local terms energy: -69.999471 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -10.215 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -237.921085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.921085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.950019 (E_RNA) where: Base-Base interactions energy: -177.049 where: short stacking energy: -70.536 Base-Backbone interact. energy: 0.037 local terms energy: -60.937620 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -7.169 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: 203 Temperature: 1.300000 Total energy: -243.392737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.392737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.681373 (E_RNA) where: Base-Base interactions energy: -173.103 where: short stacking energy: -66.899 Base-Backbone interact. energy: -1.053 local terms energy: -69.525242 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -13.487 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -229.648546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.648546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.759169 (E_RNA) where: Base-Base interactions energy: -158.094 where: short stacking energy: -57.033 Base-Backbone interact. energy: -1.241 local terms energy: -70.424572 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -10.344 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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -295.903777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.903777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.003292 (E_RNA) where: Base-Base interactions energy: -210.163 where: short stacking energy: -82.878 Base-Backbone interact. energy: -0.387 local terms energy: -85.453563 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -18.106 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -283.742519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.742519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.902827 (E_RNA) where: Base-Base interactions energy: -199.423 where: short stacking energy: -77.471 Base-Backbone interact. energy: -1.275 local terms energy: -83.204239 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -16.731 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: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -276.992409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.992409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.178843 (E_RNA) where: Base-Base interactions energy: -203.409 where: short stacking energy: -80.685 Base-Backbone interact. energy: -0.843 local terms energy: -72.927002 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -12.718 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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -268.576544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.576544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.576544 (E_RNA) where: Base-Base interactions energy: -194.573 where: short stacking energy: -82.477 Base-Backbone interact. energy: -0.156 local terms energy: -73.847340 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -18.340 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -269.908790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.908790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.947786 (E_RNA) where: Base-Base interactions energy: -186.900 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.435 local terms energy: -82.613271 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -17.562 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -241.337713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.337713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.533216 (E_RNA) where: Base-Base interactions energy: -175.836 where: short stacking energy: -67.654 Base-Backbone interact. energy: 2.999 local terms energy: -68.695695 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -8.706 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -247.221451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.221451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.243897 (E_RNA) where: Base-Base interactions energy: -177.131 where: short stacking energy: -63.620 Base-Backbone interact. energy: -0.156 local terms energy: -69.956991 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -13.641 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: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -231.606631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.606631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.925962 (E_RNA) where: Base-Base interactions energy: -171.911 where: short stacking energy: -67.710 Base-Backbone interact. energy: 0.549 local terms energy: -60.564187 where: bonds (distance) C4'-P energy: -7.639 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -6.733 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: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -231.230941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.230941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.266598 (E_RNA) where: Base-Base interactions energy: -168.193 where: short stacking energy: -61.271 Base-Backbone interact. energy: 3.266 local terms energy: -66.339207 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -9.538 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -237.804401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.804401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.808303 (E_RNA) where: Base-Base interactions energy: -169.483 where: short stacking energy: -63.617 Base-Backbone interact. energy: -0.540 local terms energy: -67.785319 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -14.193 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -296.946731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.946731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049173 (E_RNA) where: Base-Base interactions energy: -202.114 where: short stacking energy: -89.088 Base-Backbone interact. energy: -0.588 local terms energy: -94.346874 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -22.096 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -290.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.489650 (E_RNA) where: Base-Base interactions energy: -202.798 where: short stacking energy: -82.510 Base-Backbone interact. energy: -1.216 local terms energy: -86.475273 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -21.327 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -278.619856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.619856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.674346 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -80.904 Base-Backbone interact. energy: -1.416 local terms energy: -81.724307 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -17.995 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: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -268.593449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.593449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.621726 (E_RNA) where: Base-Base interactions energy: -193.391 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.768 local terms energy: -74.461804 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -14.277 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -269.751284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.751284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.760873 (E_RNA) where: Base-Base interactions energy: -198.100 where: short stacking energy: -81.155 Base-Backbone interact. energy: 0.093 local terms energy: -71.753394 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.010 (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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -264.066782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.066782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.105763 (E_RNA) where: Base-Base interactions energy: -184.176 where: short stacking energy: -69.918 Base-Backbone interact. energy: -0.191 local terms energy: -79.738617 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -13.244 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -237.530605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.530605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.576528 (E_RNA) where: Base-Base interactions energy: -176.165 where: short stacking energy: -68.418 Base-Backbone interact. energy: -0.326 local terms energy: -61.085318 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -5.321 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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -231.589412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.589412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.648448 (E_RNA) where: Base-Base interactions energy: -167.925 where: short stacking energy: -62.140 Base-Backbone interact. energy: -1.171 local terms energy: -62.551626 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -4.915 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -228.522523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.522523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.536900 (E_RNA) where: Base-Base interactions energy: -165.810 where: short stacking energy: -63.107 Base-Backbone interact. energy: 2.061 local terms energy: -64.788235 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.014 (S_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: 205 Temperature: 1.350000 Total energy: -241.653931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.653931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.712800 (E_RNA) where: Base-Base interactions energy: -178.372 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.059 local terms energy: -63.282456 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -11.091 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -293.319134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.319134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.332386 (E_RNA) where: Base-Base interactions energy: -203.420 where: short stacking energy: -82.237 Base-Backbone interact. energy: -1.059 local terms energy: -88.852565 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -19.526 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -291.876096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.876096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.018261 (E_RNA) where: Base-Base interactions energy: -207.017 where: short stacking energy: -78.137 Base-Backbone interact. energy: 0.123 local terms energy: -85.125173 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -16.283 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -277.632818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.632818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.732529 (E_RNA) where: Base-Base interactions energy: -198.309 where: short stacking energy: -78.269 Base-Backbone interact. energy: -0.324 local terms energy: -79.099114 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -9.121 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -17.918 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -278.342204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.342204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.354247 (E_RNA) where: Base-Base interactions energy: -200.037 where: short stacking energy: -75.951 Base-Backbone interact. energy: -1.004 local terms energy: -77.312608 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -14.076 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: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -267.669378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.669378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.753277 (E_RNA) where: Base-Base interactions energy: -192.516 where: short stacking energy: -76.131 Base-Backbone interact. energy: -0.524 local terms energy: -74.712854 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -19.132 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: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -266.862271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.862271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.892124 (E_RNA) where: Base-Base interactions energy: -193.141 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.577 local terms energy: -73.173328 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -14.316 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -251.341471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.341471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.399356 (E_RNA) where: Base-Base interactions energy: -185.710 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.551 local terms energy: -65.137374 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -10.246 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -233.717309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.717309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.987222 (E_RNA) where: Base-Base interactions energy: -170.612 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.787 local terms energy: -62.587763 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -7.863 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -247.704601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.704601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.761848 (E_RNA) where: Base-Base interactions energy: -173.153 where: short stacking energy: -63.077 Base-Backbone interact. energy: -2.177 local terms energy: -72.432112 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -13.278 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: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -230.172544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.172544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.248004 (E_RNA) where: Base-Base interactions energy: -167.072 where: short stacking energy: -63.809 Base-Backbone interact. energy: -0.624 local terms energy: -62.551863 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -7.883 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: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -295.059443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.059443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.064085 (E_RNA) where: Base-Base interactions energy: -204.415 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.134 local terms energy: -90.515309 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -19.757 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -280.479251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.479251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503048 (E_RNA) where: Base-Base interactions energy: -195.336 where: short stacking energy: -79.150 Base-Backbone interact. energy: -0.483 local terms energy: -84.683753 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -18.208 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: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -278.631117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.631117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.709687 (E_RNA) where: Base-Base interactions energy: -202.274 where: short stacking energy: -79.281 Base-Backbone interact. energy: -0.523 local terms energy: -75.912609 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -14.940 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -275.589782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.589782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.612237 (E_RNA) where: Base-Base interactions energy: -197.227 where: short stacking energy: -78.182 Base-Backbone interact. energy: -0.479 local terms energy: -77.905908 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -16.813 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -267.373851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.373851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.776975 (E_RNA) where: Base-Base interactions energy: -182.004 where: short stacking energy: -70.926 Base-Backbone interact. energy: -0.266 local terms energy: -85.506439 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -16.674 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -246.423362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.423362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.634299 (E_RNA) where: Base-Base interactions energy: -171.981 where: short stacking energy: -63.929 Base-Backbone interact. energy: -1.064 local terms energy: -73.589488 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -7.250 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -254.648608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.648608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.684557 (E_RNA) where: Base-Base interactions energy: -182.790 where: short stacking energy: -74.039 Base-Backbone interact. energy: -0.218 local terms energy: -71.676419 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -15.720 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -254.251047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.251047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.268148 (E_RNA) where: Base-Base interactions energy: -189.195 where: short stacking energy: -75.753 Base-Backbone interact. energy: -0.704 local terms energy: -64.368692 where: bonds (distance) C4'-P energy: -7.891 bonds (distance) P-C4' energy: -10.530 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -18.415 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -240.684763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.684763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.906410 (E_RNA) where: Base-Base interactions energy: -171.479 where: short stacking energy: -60.492 Base-Backbone interact. energy: -0.899 local terms energy: -68.528487 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -10.511 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: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -237.400965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.400965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.582151 (E_RNA) where: Base-Base interactions energy: -176.432 where: short stacking energy: -67.979 Base-Backbone interact. energy: 1.289 local terms energy: -62.439350 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -9.496 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: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -291.632554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.632554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.632554 (E_RNA) where: Base-Base interactions energy: -202.566 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.564 local terms energy: -88.502574 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -18.379 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -280.083293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.083293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.192678 (E_RNA) where: Base-Base interactions energy: -194.490 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.632 local terms energy: -85.070841 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -15.881 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -277.850893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.850893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.972037 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.062 local terms energy: -82.132272 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -14.559 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: 208 Temperature: 1.050000 Total energy: -275.743065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.743065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.780865 (E_RNA) where: Base-Base interactions energy: -190.980 where: short stacking energy: -78.057 Base-Backbone interact. energy: -0.367 local terms energy: -84.434214 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -19.801 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -269.589282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.589282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.643124 (E_RNA) where: Base-Base interactions energy: -191.057 where: short stacking energy: -76.589 Base-Backbone interact. energy: -1.177 local terms energy: -77.409810 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -19.052 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: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -245.593340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.593340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.593340 (E_RNA) where: Base-Base interactions energy: -172.947 where: short stacking energy: -66.442 Base-Backbone interact. energy: 0.022 local terms energy: -72.667819 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -10.322 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -251.665027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.665027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.945704 (E_RNA) where: Base-Base interactions energy: -175.747 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.091 local terms energy: -76.107176 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -13.573 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -246.099097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.099097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.173386 (E_RNA) where: Base-Base interactions energy: -172.642 where: short stacking energy: -68.791 Base-Backbone interact. energy: -0.012 local terms energy: -73.518981 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -13.287 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -240.320757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.320757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.508680 (E_RNA) where: Base-Base interactions energy: -170.025 where: short stacking energy: -65.946 Base-Backbone interact. energy: -0.623 local terms energy: -69.860167 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -9.347 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -229.625198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.625198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.940133 (E_RNA) where: Base-Base interactions energy: -166.672 where: short stacking energy: -60.295 Base-Backbone interact. energy: 0.029 local terms energy: -63.297077 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -4.309 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: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -277.719948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.719948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.737447 (E_RNA) where: Base-Base interactions energy: -195.760 where: short stacking energy: -80.462 Base-Backbone interact. energy: -0.969 local terms energy: -81.007703 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -16.369 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -293.908295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.908295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.000728 (E_RNA) where: Base-Base interactions energy: -210.128 where: short stacking energy: -86.771 Base-Backbone interact. energy: -1.225 local terms energy: -82.647672 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -16.907 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -273.827630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.827630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.007215 (E_RNA) where: Base-Base interactions energy: -195.075 where: short stacking energy: -71.516 Base-Backbone interact. energy: -1.170 local terms energy: -77.762850 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -9.515 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -272.125973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.125973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.386027 (E_RNA) where: Base-Base interactions energy: -191.729 where: short stacking energy: -75.448 Base-Backbone interact. energy: 1.057 local terms energy: -81.714262 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -14.856 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -268.135011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.135011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.202665 (E_RNA) where: Base-Base interactions energy: -197.002 where: short stacking energy: -75.777 Base-Backbone interact. energy: -0.525 local terms energy: -70.675297 where: bonds (distance) C4'-P energy: -8.130 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -16.514 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -268.339170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.339170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.429457 (E_RNA) where: Base-Base interactions energy: -199.086 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.322 local terms energy: -69.021872 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -12.862 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: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -242.143148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.143148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.525086 (E_RNA) where: Base-Base interactions energy: -180.283 where: short stacking energy: -62.893 Base-Backbone interact. energy: 0.406 local terms energy: -62.648163 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -11.303 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: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -245.746052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.746052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.776211 (E_RNA) where: Base-Base interactions energy: -184.028 where: short stacking energy: -66.658 Base-Backbone interact. energy: -0.526 local terms energy: -61.222132 where: bonds (distance) C4'-P energy: -10.382 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -9.331 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -253.942622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.942622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.029642 (E_RNA) where: Base-Base interactions energy: -183.323 where: short stacking energy: -77.326 Base-Backbone interact. energy: 0.296 local terms energy: -71.002189 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -15.300 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -227.626849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.626849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.654011 (E_RNA) where: Base-Base interactions energy: -166.796 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.210 local terms energy: -60.647560 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.027 (S_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: 210 Temperature: 0.900000 Total energy: -295.343655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.343655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.352473 (E_RNA) where: Base-Base interactions energy: -207.644 where: short stacking energy: -89.177 Base-Backbone interact. energy: -0.591 local terms energy: -87.116663 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.009 (S_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: 210 Temperature: 0.950000 Total energy: -281.930431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.930431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.945637 (E_RNA) where: Base-Base interactions energy: -197.979 where: short stacking energy: -81.663 Base-Backbone interact. energy: -0.376 local terms energy: -83.590128 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.015 (S_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: 210 Temperature: 1.000000 Total energy: -277.478522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.478522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.569746 (E_RNA) where: Base-Base interactions energy: -200.622 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.230 local terms energy: -76.718268 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -13.816 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -276.267090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.267090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.267742 (E_RNA) where: Base-Base interactions energy: -193.510 where: short stacking energy: -77.391 Base-Backbone interact. energy: -0.336 local terms energy: -82.421877 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.001 (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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -269.949818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.949818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.063472 (E_RNA) where: Base-Base interactions energy: -193.943 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.054 local terms energy: -76.065796 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -19.166 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -262.296823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.296823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.466720 (E_RNA) where: Base-Base interactions energy: -183.303 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.973 local terms energy: -78.191007 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -7.919 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: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -244.311365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.311365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.340913 (E_RNA) where: Base-Base interactions energy: -176.233 where: short stacking energy: -67.242 Base-Backbone interact. energy: 1.882 local terms energy: -69.989876 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -12.320 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: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -246.236750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.236750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.281151 (E_RNA) where: Base-Base interactions energy: -183.723 where: short stacking energy: -67.196 Base-Backbone interact. energy: -0.045 local terms energy: -62.512627 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.044 (S_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: 210 Temperature: 1.300000 Total energy: -224.605462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.605462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.539901 (E_RNA) where: Base-Base interactions energy: -159.616 where: short stacking energy: -62.243 Base-Backbone interact. energy: 0.688 local terms energy: -66.611978 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -6.203 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -240.249039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.249039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.353825 (E_RNA) where: Base-Base interactions energy: -176.325 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.253 local terms energy: -63.776307 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -10.016 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: 211 Temperature: 0.900000 Total energy: -293.813716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.813716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.813716 (E_RNA) where: Base-Base interactions energy: -208.475 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.003 local terms energy: -85.335476 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -14.958 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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -284.296967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.296967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.296967 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -80.932 Base-Backbone interact. energy: 0.047 local terms energy: -79.741442 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -19.075 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -274.078462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.078462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.308917 (E_RNA) where: Base-Base interactions energy: -194.255 where: short stacking energy: -76.775 Base-Backbone interact. energy: 0.010 local terms energy: -80.063989 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -20.128 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -272.991886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.991886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.196044 (E_RNA) where: Base-Base interactions energy: -189.794 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.612 local terms energy: -82.789851 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -15.802 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -264.067314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.067314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.134908 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -75.390 Base-Backbone interact. energy: -1.033 local terms energy: -72.618505 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -14.307 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: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -244.786557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.786557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.834937 (E_RNA) where: Base-Base interactions energy: -179.335 where: short stacking energy: -70.256 Base-Backbone interact. energy: 2.114 local terms energy: -67.613765 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -11.522 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: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -256.371843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.371843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.700023 (E_RNA) where: Base-Base interactions energy: -180.058 where: short stacking energy: -72.666 Base-Backbone interact. energy: -0.162 local terms energy: -76.480018 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -18.332 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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -236.399051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.399051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.529516 (E_RNA) where: Base-Base interactions energy: -171.949 where: short stacking energy: -64.142 Base-Backbone interact. energy: -0.005 local terms energy: -64.575691 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -8.204 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: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -241.772748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.772748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.819836 (E_RNA) where: Base-Base interactions energy: -184.588 where: short stacking energy: -71.901 Base-Backbone interact. energy: 0.030 local terms energy: -57.262195 where: bonds (distance) C4'-P energy: -3.689 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -8.590 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -253.660558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.660558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.875416 (E_RNA) where: Base-Base interactions energy: -183.698 where: short stacking energy: -73.154 Base-Backbone interact. energy: 0.055 local terms energy: -70.232367 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -17.514 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: 212 Temperature: 0.900000 Total energy: -288.998168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.998168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.072335 (E_RNA) where: Base-Base interactions energy: -204.481 where: short stacking energy: -83.623 Base-Backbone interact. energy: -1.201 local terms energy: -83.391097 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -19.027 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -281.696324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.696324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.774262 (E_RNA) where: Base-Base interactions energy: -197.243 where: short stacking energy: -76.781 Base-Backbone interact. energy: 0.047 local terms energy: -84.577900 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -17.882 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -278.257075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.293268 (E_RNA) where: Base-Base interactions energy: -193.974 where: short stacking energy: -75.300 Base-Backbone interact. energy: 0.876 local terms energy: -85.195009 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -19.004 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -273.536182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.536182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.908078 (E_RNA) where: Base-Base interactions energy: -196.427 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.049 local terms energy: -77.432512 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -18.685 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: 212 Temperature: 1.100000 Total energy: -254.478510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.478510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.621505 (E_RNA) where: Base-Base interactions energy: -177.966 where: short stacking energy: -73.189 Base-Backbone interact. energy: 0.790 local terms energy: -77.445117 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -16.329 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -245.839459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.839459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.860571 (E_RNA) where: Base-Base interactions energy: -173.027 where: short stacking energy: -61.930 Base-Backbone interact. energy: 1.825 local terms energy: -74.657812 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -10.844 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: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -238.046621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.046621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.200780 (E_RNA) where: Base-Base interactions energy: -170.580 where: short stacking energy: -62.778 Base-Backbone interact. energy: 0.434 local terms energy: -68.054939 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -5.171 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -251.015786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.015786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.080646 (E_RNA) where: Base-Base interactions energy: -173.296 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.263 local terms energy: -77.521612 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -15.505 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -246.726497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.726497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.729600 (E_RNA) where: Base-Base interactions energy: -173.960 where: short stacking energy: -72.075 Base-Backbone interact. energy: -1.509 local terms energy: -71.259879 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.003 (S_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: 212 Temperature: 1.350000 Total energy: -226.227079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.227079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.357938 (E_RNA) where: Base-Base interactions energy: -156.536 where: short stacking energy: -60.550 Base-Backbone interact. energy: 0.553 local terms energy: -70.374423 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -9.468 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -282.015017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.015017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.150061 (E_RNA) where: Base-Base interactions energy: -199.488 where: short stacking energy: -84.239 Base-Backbone interact. energy: 0.021 local terms energy: -82.682404 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -18.288 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -279.476555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.476555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.547828 (E_RNA) where: Base-Base interactions energy: -193.192 where: short stacking energy: -78.620 Base-Backbone interact. energy: -0.248 local terms energy: -86.107732 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -16.110 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -272.374602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.374602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.384488 (E_RNA) where: Base-Base interactions energy: -183.851 where: short stacking energy: -69.217 Base-Backbone interact. energy: -0.501 local terms energy: -88.031778 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.010 (S_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: 213 Temperature: 1.050000 Total energy: -263.507404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.507404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.625093 (E_RNA) where: Base-Base interactions energy: -190.153 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.219 local terms energy: -73.252830 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -8.887 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -263.886519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.886519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.103403 (E_RNA) where: Base-Base interactions energy: -184.574 where: short stacking energy: -74.519 Base-Backbone interact. energy: -0.042 local terms energy: -79.487190 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -16.222 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -245.372540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.372540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.507488 (E_RNA) where: Base-Base interactions energy: -181.046 where: short stacking energy: -72.869 Base-Backbone interact. energy: 0.398 local terms energy: -64.859448 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -11.849 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -246.511000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.511000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.704641 (E_RNA) where: Base-Base interactions energy: -178.705 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.510 local terms energy: -67.489961 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -11.766 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -255.393655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.393655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.438137 (E_RNA) where: Base-Base interactions energy: -172.390 where: short stacking energy: -68.730 Base-Backbone interact. energy: -0.124 local terms energy: -82.924750 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.044 (S_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: 213 Temperature: 1.300000 Total energy: -235.306195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.306195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.365670 (E_RNA) where: Base-Base interactions energy: -163.081 where: short stacking energy: -57.076 Base-Backbone interact. energy: -0.866 local terms energy: -71.418438 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -9.614 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -228.416127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.416127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.752441 (E_RNA) where: Base-Base interactions energy: -165.748 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.863 local terms energy: -62.141284 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -8.607 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: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -282.431778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.431778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.516213 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.601 local terms energy: -88.296878 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -17.528 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -284.607610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.607610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.643096 (E_RNA) where: Base-Base interactions energy: -205.417 where: short stacking energy: -84.207 Base-Backbone interact. energy: -0.084 local terms energy: -79.142311 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -20.223 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -267.863777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.863777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.927638 (E_RNA) where: Base-Base interactions energy: -193.177 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.022 local terms energy: -74.728729 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -14.216 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -268.685696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.685696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.771837 (E_RNA) where: Base-Base interactions energy: -192.359 where: short stacking energy: -78.733 Base-Backbone interact. energy: -0.648 local terms energy: -75.765631 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -17.510 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -252.405255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.405255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.523099 (E_RNA) where: Base-Base interactions energy: -180.855 where: short stacking energy: -74.173 Base-Backbone interact. energy: 1.068 local terms energy: -72.735825 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -11.798 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -264.723524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.723524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.891705 (E_RNA) where: Base-Base interactions energy: -190.241 where: short stacking energy: -77.970 Base-Backbone interact. energy: -0.042 local terms energy: -74.608141 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -16.070 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -251.818518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.818518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.938687 (E_RNA) where: Base-Base interactions energy: -175.304 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.265 local terms energy: -76.369149 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -13.678 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -243.332082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.332082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.450084 (E_RNA) where: Base-Base interactions energy: -168.879 where: short stacking energy: -62.520 Base-Backbone interact. energy: -0.734 local terms energy: -73.836467 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -9.796 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -238.391283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.391283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.230792 (E_RNA) where: Base-Base interactions energy: -174.543 where: short stacking energy: -71.057 Base-Backbone interact. energy: -0.001 local terms energy: -64.685892 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -13.461 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -236.968521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.968521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.079849 (E_RNA) where: Base-Base interactions energy: -166.678 where: short stacking energy: -63.668 Base-Backbone interact. energy: -0.686 local terms energy: -69.715658 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -9.598 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -281.587248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.587248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.626964 (E_RNA) where: Base-Base interactions energy: -194.332 where: short stacking energy: -75.655 Base-Backbone interact. energy: -0.150 local terms energy: -87.144371 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -12.280 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -285.649047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.649047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.688383 (E_RNA) where: Base-Base interactions energy: -199.381 where: short stacking energy: -79.759 Base-Backbone interact. energy: 0.648 local terms energy: -86.954968 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -19.290 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -263.808891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.808891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.970254 (E_RNA) where: Base-Base interactions energy: -187.719 where: short stacking energy: -71.368 Base-Backbone interact. energy: -0.410 local terms energy: -75.840917 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -11.494 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: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -266.325558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.325558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.415131 (E_RNA) where: Base-Base interactions energy: -190.922 where: short stacking energy: -78.259 Base-Backbone interact. energy: 1.081 local terms energy: -76.573934 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -16.209 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -261.206343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.206343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.395529 (E_RNA) where: Base-Base interactions energy: -185.129 where: short stacking energy: -76.177 Base-Backbone interact. energy: 0.589 local terms energy: -76.855274 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -12.538 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -268.639213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.639213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.750997 (E_RNA) where: Base-Base interactions energy: -197.534 where: short stacking energy: -78.668 Base-Backbone interact. energy: -0.191 local terms energy: -71.026080 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -17.247 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -261.390186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.390186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.560416 (E_RNA) where: Base-Base interactions energy: -187.022 where: short stacking energy: -75.747 Base-Backbone interact. energy: -0.090 local terms energy: -74.448659 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -17.257 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -245.547113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.547113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.581373 (E_RNA) where: Base-Base interactions energy: -180.244 where: short stacking energy: -68.625 Base-Backbone interact. energy: -1.317 local terms energy: -64.020069 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -12.968 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -237.363433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.363433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.517813 (E_RNA) where: Base-Base interactions energy: -174.435 where: short stacking energy: -63.380 Base-Backbone interact. energy: -0.859 local terms energy: -62.223657 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -11.044 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -238.331377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.331377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.331377 (E_RNA) where: Base-Base interactions energy: -170.968 where: short stacking energy: -61.442 Base-Backbone interact. energy: -0.723 local terms energy: -66.640654 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -9.577 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: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -294.429767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.429767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.519393 (E_RNA) where: Base-Base interactions energy: -203.949 where: short stacking energy: -81.127 Base-Backbone interact. energy: -0.164 local terms energy: -90.407043 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -17.602 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -291.310343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.310343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.388311 (E_RNA) where: Base-Base interactions energy: -202.188 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.053 local terms energy: -89.146986 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -20.684 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -264.642518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.642518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.642518 (E_RNA) where: Base-Base interactions energy: -184.768 where: short stacking energy: -76.657 Base-Backbone interact. energy: 0.218 local terms energy: -80.092022 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -15.781 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -272.516521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.516521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.605382 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -83.322 Base-Backbone interact. energy: -0.027 local terms energy: -74.722493 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -16.288 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: 216 Temperature: 1.100000 Total energy: -264.291145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.291145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.367000 (E_RNA) where: Base-Base interactions energy: -183.780 where: short stacking energy: -73.815 Base-Backbone interact. energy: -0.120 local terms energy: -80.467223 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.076 (S_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: 216 Temperature: 1.150000 Total energy: -239.281502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.281502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.281502 (E_RNA) where: Base-Base interactions energy: -173.295 where: short stacking energy: -64.635 Base-Backbone interact. energy: -2.710 local terms energy: -63.276751 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -7.077 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -250.916774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.916774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.098500 (E_RNA) where: Base-Base interactions energy: -174.849 where: short stacking energy: -69.916 Base-Backbone interact. energy: -0.138 local terms energy: -76.111616 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -11.257 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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -254.869143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.869143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.084878 (E_RNA) where: Base-Base interactions energy: -192.888 where: short stacking energy: -75.441 Base-Backbone interact. energy: -0.342 local terms energy: -61.854997 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -11.212 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -233.027509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.027509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.276443 (E_RNA) where: Base-Base interactions energy: -161.239 where: short stacking energy: -58.509 Base-Backbone interact. energy: 2.836 local terms energy: -74.872881 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -11.339 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -229.695023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.695023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.804557 (E_RNA) where: Base-Base interactions energy: -168.700 where: short stacking energy: -61.340 Base-Backbone interact. energy: -0.652 local terms energy: -60.452663 where: bonds (distance) C4'-P energy: -4.826 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -7.186 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -281.628382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.628382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.649269 (E_RNA) where: Base-Base interactions energy: -206.083 where: short stacking energy: -88.355 Base-Backbone interact. energy: -0.303 local terms energy: -75.263266 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -16.993 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: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -264.568813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.568813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.573861 (E_RNA) where: Base-Base interactions energy: -178.751 where: short stacking energy: -61.635 Base-Backbone interact. energy: -0.394 local terms energy: -85.429380 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -9.925 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -277.552647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.552647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.616736 (E_RNA) where: Base-Base interactions energy: -201.620 where: short stacking energy: -84.149 Base-Backbone interact. energy: 1.788 local terms energy: -77.784645 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -18.009 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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -270.348928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.348928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.516346 (E_RNA) where: Base-Base interactions energy: -188.403 where: short stacking energy: -82.563 Base-Backbone interact. energy: 0.455 local terms energy: -82.568371 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -19.658 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -266.565989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.565989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.570886 (E_RNA) where: Base-Base interactions energy: -190.295 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.829 local terms energy: -75.446553 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -15.364 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -243.967070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.967070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.129593 (E_RNA) where: Base-Base interactions energy: -179.347 where: short stacking energy: -64.211 Base-Backbone interact. energy: -0.011 local terms energy: -64.770890 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -7.907 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -237.591268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.591268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.887613 (E_RNA) where: Base-Base interactions energy: -167.370 where: short stacking energy: -66.982 Base-Backbone interact. energy: 0.545 local terms energy: -71.062653 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -11.181 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -11.803 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -249.326621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.326621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.508997 (E_RNA) where: Base-Base interactions energy: -181.324 where: short stacking energy: -74.425 Base-Backbone interact. energy: 0.005 local terms energy: -68.189477 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -9.526 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -235.243809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.243809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.527686 (E_RNA) where: Base-Base interactions energy: -168.441 where: short stacking energy: -63.659 Base-Backbone interact. energy: 0.356 local terms energy: -67.442998 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -8.624 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -218.582117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.582117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.588651 (E_RNA) where: Base-Base interactions energy: -165.281 where: short stacking energy: -60.255 Base-Backbone interact. energy: -0.744 local terms energy: -52.564055 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -3.803 tors. eta vs tors. theta energy: -6.610 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -287.885026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.885026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.949076 (E_RNA) where: Base-Base interactions energy: -204.280 where: short stacking energy: -82.835 Base-Backbone interact. energy: -0.787 local terms energy: -82.882275 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -15.059 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: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -283.062878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.062878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.062878 (E_RNA) where: Base-Base interactions energy: -198.381 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.361 local terms energy: -84.320906 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -16.583 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -287.166953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.166953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.205241 (E_RNA) where: Base-Base interactions energy: -197.911 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.308 local terms energy: -88.986546 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -22.248 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: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -271.024512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.024512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.223377 (E_RNA) where: Base-Base interactions energy: -184.823 where: short stacking energy: -79.620 Base-Backbone interact. energy: -0.356 local terms energy: -86.043500 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -16.701 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -263.974712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.974712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.974712 (E_RNA) where: Base-Base interactions energy: -187.985 where: short stacking energy: -76.166 Base-Backbone interact. energy: -0.055 local terms energy: -75.934029 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -13.546 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -246.456122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.456122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.718200 (E_RNA) where: Base-Base interactions energy: -179.808 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.025 local terms energy: -66.885858 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -10.636 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -251.998460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.998460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.120174 (E_RNA) where: Base-Base interactions energy: -186.523 where: short stacking energy: -72.703 Base-Backbone interact. energy: 1.853 local terms energy: -67.449328 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -9.649 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: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -245.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.105573 (E_RNA) where: Base-Base interactions energy: -173.825 where: short stacking energy: -68.561 Base-Backbone interact. energy: -0.640 local terms energy: -70.639995 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -14.308 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -232.678035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.678035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.818340 (E_RNA) where: Base-Base interactions energy: -166.838 where: short stacking energy: -59.844 Base-Backbone interact. energy: 0.130 local terms energy: -66.111027 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -9.114 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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -241.073000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.073000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.093227 (E_RNA) where: Base-Base interactions energy: -174.998 where: short stacking energy: -63.091 Base-Backbone interact. energy: -0.122 local terms energy: -65.972466 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -11.554 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: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -283.452210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.452210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.462557 (E_RNA) where: Base-Base interactions energy: -196.383 where: short stacking energy: -76.365 Base-Backbone interact. energy: -0.229 local terms energy: -86.850961 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.010 (S_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: 219 Temperature: 0.950000 Total energy: -287.226860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.226860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298195 (E_RNA) where: Base-Base interactions energy: -198.663 where: short stacking energy: -90.330 Base-Backbone interact. energy: -0.844 local terms energy: -87.791380 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -20.158 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -274.876566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.876566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.133997 (E_RNA) where: Base-Base interactions energy: -200.928 where: short stacking energy: -82.643 Base-Backbone interact. energy: -1.482 local terms energy: -72.724500 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -12.064 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -273.920711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.920711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.969297 (E_RNA) where: Base-Base interactions energy: -192.643 where: short stacking energy: -78.417 Base-Backbone interact. energy: -0.205 local terms energy: -81.121850 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.049 (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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -276.928335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.928335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025237 (E_RNA) where: Base-Base interactions energy: -195.071 where: short stacking energy: -81.141 Base-Backbone interact. energy: -0.003 local terms energy: -81.950948 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -17.153 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -250.736930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.736930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.769956 (E_RNA) where: Base-Base interactions energy: -178.598 where: short stacking energy: -65.921 Base-Backbone interact. energy: 0.558 local terms energy: -72.729686 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -16.624 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -241.542212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.542212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.584729 (E_RNA) where: Base-Base interactions energy: -172.268 where: short stacking energy: -66.097 Base-Backbone interact. energy: 4.553 local terms energy: -73.870190 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -12.071 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -237.165001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.165001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.183049 (E_RNA) where: Base-Base interactions energy: -170.392 where: short stacking energy: -64.717 Base-Backbone interact. energy: 3.393 local terms energy: -70.184635 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -9.292 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: 219 Temperature: 1.300000 Total energy: -246.799228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.799228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.815359 (E_RNA) where: Base-Base interactions energy: -169.663 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.837 local terms energy: -76.315534 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.016 (S_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: 219 Temperature: 1.350000 Total energy: -222.834509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.834509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.138738 (E_RNA) where: Base-Base interactions energy: -165.250 where: short stacking energy: -60.403 Base-Backbone interact. energy: -0.640 local terms energy: -57.249255 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -4.970 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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -292.904583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.904583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.904583 (E_RNA) where: Base-Base interactions energy: -208.363 where: short stacking energy: -87.169 Base-Backbone interact. energy: -0.298 local terms energy: -84.243000 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -18.843 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -288.064922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.064922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.064922 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.192 local terms energy: -77.882782 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -20.978 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -270.705668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.705668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.766419 (E_RNA) where: Base-Base interactions energy: -192.270 where: short stacking energy: -72.287 Base-Backbone interact. energy: -0.229 local terms energy: -78.267205 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -16.462 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -260.421791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.421791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.585061 (E_RNA) where: Base-Base interactions energy: -183.458 where: short stacking energy: -76.332 Base-Backbone interact. energy: 3.851 local terms energy: -80.977916 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -15.188 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -270.438270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.438270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.458676 (E_RNA) where: Base-Base interactions energy: -190.930 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.266 local terms energy: -79.262993 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -17.063 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -252.345906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.345906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.379290 (E_RNA) where: Base-Base interactions energy: -175.781 where: short stacking energy: -64.554 Base-Backbone interact. energy: -0.471 local terms energy: -76.127005 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -9.231 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -247.306433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.306433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.346498 (E_RNA) where: Base-Base interactions energy: -181.426 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.455 local terms energy: -65.465361 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -9.072 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -249.599307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.599307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.689885 (E_RNA) where: Base-Base interactions energy: -185.739 where: short stacking energy: -71.518 Base-Backbone interact. energy: -1.656 local terms energy: -62.294700 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -8.641 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: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -250.208665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.208665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.235101 (E_RNA) where: Base-Base interactions energy: -186.057 where: short stacking energy: -63.601 Base-Backbone interact. energy: 3.833 local terms energy: -68.011000 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -11.796 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -239.216308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.216308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.239814 (E_RNA) where: Base-Base interactions energy: -174.270 where: short stacking energy: -64.549 Base-Backbone interact. energy: 1.692 local terms energy: -66.661605 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -7.489 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -288.369807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.369807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.389441 (E_RNA) where: Base-Base interactions energy: -206.120 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.124 local terms energy: -82.145173 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -19.099 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: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -291.081792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.081792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.155274 (E_RNA) where: Base-Base interactions energy: -202.607 where: short stacking energy: -85.419 Base-Backbone interact. energy: 0.718 local terms energy: -89.266613 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -21.022 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: 221 Temperature: 1.000000 Total energy: -273.635862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.635862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.730079 (E_RNA) where: Base-Base interactions energy: -197.185 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.654 local terms energy: -75.891134 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.094 (S_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: 221 Temperature: 1.050000 Total energy: -271.254585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.254585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.649709 (E_RNA) where: Base-Base interactions energy: -186.397 where: short stacking energy: -70.648 Base-Backbone interact. energy: -0.303 local terms energy: -84.949615 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -19.080 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: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -256.489906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.489906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.545114 (E_RNA) where: Base-Base interactions energy: -181.707 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.742 local terms energy: -74.096319 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -10.659 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -256.212534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.212534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.321875 (E_RNA) where: Base-Base interactions energy: -183.921 where: short stacking energy: -68.100 Base-Backbone interact. energy: -0.845 local terms energy: -71.555258 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -11.956 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -247.929159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.929159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.003876 (E_RNA) where: Base-Base interactions energy: -175.346 where: short stacking energy: -63.637 Base-Backbone interact. energy: 0.896 local terms energy: -73.554266 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -11.823 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -246.602893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.602893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.659477 (E_RNA) where: Base-Base interactions energy: -178.773 where: short stacking energy: -66.241 Base-Backbone interact. energy: 1.026 local terms energy: -68.912540 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -12.420 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -235.350686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.350686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.456280 (E_RNA) where: Base-Base interactions energy: -170.869 where: short stacking energy: -60.786 Base-Backbone interact. energy: -0.495 local terms energy: -64.091700 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -9.299 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: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -231.228430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.228430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.385468 (E_RNA) where: Base-Base interactions energy: -172.152 where: short stacking energy: -60.404 Base-Backbone interact. energy: 0.897 local terms energy: -60.130273 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -6.335 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -289.771372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.771372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.826667 (E_RNA) where: Base-Base interactions energy: -205.701 where: short stacking energy: -81.967 Base-Backbone interact. energy: -0.289 local terms energy: -83.836195 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -18.694 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -288.489483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.489483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.521217 (E_RNA) where: Base-Base interactions energy: -207.136 where: short stacking energy: -85.336 Base-Backbone interact. energy: -0.054 local terms energy: -81.331495 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -11.027 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -22.572 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -277.125271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.125271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.202337 (E_RNA) where: Base-Base interactions energy: -199.224 where: short stacking energy: -83.658 Base-Backbone interact. energy: -0.214 local terms energy: -77.764717 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -16.311 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -289.922745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.922745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.927314 (E_RNA) where: Base-Base interactions energy: -201.784 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.500 local terms energy: -87.643253 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -22.430 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -258.160129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.160129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.533030 (E_RNA) where: Base-Base interactions energy: -181.285 where: short stacking energy: -77.833 Base-Backbone interact. energy: -1.218 local terms energy: -76.030266 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -14.642 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: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -265.361491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.361491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.408903 (E_RNA) where: Base-Base interactions energy: -191.911 where: short stacking energy: -76.590 Base-Backbone interact. energy: -0.146 local terms energy: -73.352399 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -14.363 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: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -246.043498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.043498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.066923 (E_RNA) where: Base-Base interactions energy: -179.877 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.814 local terms energy: -65.376509 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -11.333 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -246.206006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.206006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.370843 (E_RNA) where: Base-Base interactions energy: -180.537 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.693 local terms energy: -65.140986 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -18.781 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: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -239.078941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.078941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.127611 (E_RNA) where: Base-Base interactions energy: -170.116 where: short stacking energy: -65.296 Base-Backbone interact. energy: 1.205 local terms energy: -70.217082 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.049 (S_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: 222 Temperature: 1.350000 Total energy: -228.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.647676 (E_RNA) where: Base-Base interactions energy: -171.591 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.851 local terms energy: -56.206244 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -286.503862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.503862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.634329 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -83.563 Base-Backbone interact. energy: -0.508 local terms energy: -85.739441 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -20.052 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -291.008390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.008390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.098391 (E_RNA) where: Base-Base interactions energy: -199.369 where: short stacking energy: -83.911 Base-Backbone interact. energy: -0.194 local terms energy: -91.534550 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -19.460 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -282.576731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.576731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.603919 (E_RNA) where: Base-Base interactions energy: -201.647 where: short stacking energy: -85.088 Base-Backbone interact. energy: -1.149 local terms energy: -79.807362 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.027 (S_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: 223 Temperature: 1.050000 Total energy: -273.795111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.795111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.953857 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.082 local terms energy: -80.564221 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -17.177 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -269.938666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.938666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.037782 (E_RNA) where: Base-Base interactions energy: -190.946 where: short stacking energy: -76.158 Base-Backbone interact. energy: -0.120 local terms energy: -78.971296 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -14.762 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -268.713442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.713442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.742542 (E_RNA) where: Base-Base interactions energy: -188.658 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.773 local terms energy: -79.311225 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -13.417 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -239.503543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.503543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.669028 (E_RNA) where: Base-Base interactions energy: -175.013 where: short stacking energy: -65.404 Base-Backbone interact. energy: 0.529 local terms energy: -65.185175 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -9.461 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -248.070940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.070940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.125855 (E_RNA) where: Base-Base interactions energy: -177.761 where: short stacking energy: -63.401 Base-Backbone interact. energy: 0.941 local terms energy: -71.305579 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -12.211 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -231.669589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.669589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.754048 (E_RNA) where: Base-Base interactions energy: -173.523 where: short stacking energy: -62.789 Base-Backbone interact. energy: -1.399 local terms energy: -56.832007 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -10.173 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -235.396500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.396500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.465618 (E_RNA) where: Base-Base interactions energy: -183.615 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.233 local terms energy: -51.617408 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -7.145 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -12.246 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -289.662391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.662391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.736982 (E_RNA) where: Base-Base interactions energy: -200.170 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.318 local terms energy: -89.248874 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -15.417 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: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -279.327591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.327591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.358578 (E_RNA) where: Base-Base interactions energy: -199.938 where: short stacking energy: -83.785 Base-Backbone interact. energy: 0.653 local terms energy: -80.073395 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -15.341 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: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -284.241140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.241140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.327357 (E_RNA) where: Base-Base interactions energy: -199.187 where: short stacking energy: -80.857 Base-Backbone interact. energy: 0.064 local terms energy: -85.204358 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -21.034 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -280.104722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.104722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.165123 (E_RNA) where: Base-Base interactions energy: -195.784 where: short stacking energy: -78.378 Base-Backbone interact. energy: -0.869 local terms energy: -83.512527 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -17.082 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -269.563964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.563964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.581191 (E_RNA) where: Base-Base interactions energy: -190.797 where: short stacking energy: -72.947 Base-Backbone interact. energy: -0.895 local terms energy: -77.888936 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -13.957 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -253.630364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.630364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.716425 (E_RNA) where: Base-Base interactions energy: -178.666 where: short stacking energy: -69.115 Base-Backbone interact. energy: -0.695 local terms energy: -74.355866 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -14.663 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -254.088665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.088665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.094097 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -77.631 Base-Backbone interact. energy: 0.984 local terms energy: -61.190692 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -12.479 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -251.178625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.178625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.281827 (E_RNA) where: Base-Base interactions energy: -178.990 where: short stacking energy: -68.618 Base-Backbone interact. energy: -1.001 local terms energy: -71.291489 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.103 (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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -236.799870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.799870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.846161 (E_RNA) where: Base-Base interactions energy: -166.277 where: short stacking energy: -69.681 Base-Backbone interact. energy: -0.316 local terms energy: -70.252838 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -15.571 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -227.970456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.970456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.182868 (E_RNA) where: Base-Base interactions energy: -169.712 where: short stacking energy: -65.837 Base-Backbone interact. energy: 1.406 local terms energy: -59.877269 where: bonds (distance) C4'-P energy: -5.495 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -9.912 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: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -288.778824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.778824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.957497 (E_RNA) where: Base-Base interactions energy: -197.077 where: short stacking energy: -77.051 Base-Backbone interact. energy: -2.689 local terms energy: -89.190560 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -19.663 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -280.809926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.809926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.040321 (E_RNA) where: Base-Base interactions energy: -196.264 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.903 local terms energy: -83.874076 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -15.335 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: 225 Temperature: 1.000000 Total energy: -277.627276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.627276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.744630 (E_RNA) where: Base-Base interactions energy: -196.563 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.542 local terms energy: -80.640279 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -15.965 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -259.895351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.895351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.997969 (E_RNA) where: Base-Base interactions energy: -180.711 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.256 local terms energy: -79.031034 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.103 (S_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: 225 Temperature: 1.100000 Total energy: -253.843051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.843051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.992757 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.403 local terms energy: -71.885363 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -13.829 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: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -246.538543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.538543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.556795 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.038 local terms energy: -71.081821 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -14.013 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: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -258.763853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.763853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.819534 (E_RNA) where: Base-Base interactions energy: -185.588 where: short stacking energy: -72.447 Base-Backbone interact. energy: -0.427 local terms energy: -72.804526 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -12.143 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -239.082566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.082566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.197186 (E_RNA) where: Base-Base interactions energy: -169.423 where: short stacking energy: -60.936 Base-Backbone interact. energy: -1.623 local terms energy: -68.151137 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -8.696 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -237.946203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.946203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.103633 (E_RNA) where: Base-Base interactions energy: -174.107 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.905 local terms energy: -63.091935 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -9.741 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -229.128000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.128000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.424921 (E_RNA) where: Base-Base interactions energy: -176.416 where: short stacking energy: -63.781 Base-Backbone interact. energy: -0.175 local terms energy: -52.834039 where: bonds (distance) C4'-P energy: -7.076 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -11.340 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: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -293.096342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.096342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.405312 (E_RNA) where: Base-Base interactions energy: -205.020 where: short stacking energy: -84.962 Base-Backbone interact. energy: -0.367 local terms energy: -88.019201 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -19.365 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -285.106690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.106690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.341083 (E_RNA) where: Base-Base interactions energy: -194.917 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.672 local terms energy: -89.752447 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -19.483 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -276.381493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.381493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.435307 (E_RNA) where: Base-Base interactions energy: -201.931 where: short stacking energy: -83.281 Base-Backbone interact. energy: -0.340 local terms energy: -74.164169 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -14.046 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -271.339041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.339041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.423012 (E_RNA) where: Base-Base interactions energy: -194.323 where: short stacking energy: -76.788 Base-Backbone interact. energy: -0.025 local terms energy: -77.074940 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -13.697 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -252.957464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.957464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.041873 (E_RNA) where: Base-Base interactions energy: -177.879 where: short stacking energy: -68.440 Base-Backbone interact. energy: -0.877 local terms energy: -74.286459 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -11.251 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -249.289651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.289651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.326481 (E_RNA) where: Base-Base interactions energy: -173.709 where: short stacking energy: -66.601 Base-Backbone interact. energy: -0.034 local terms energy: -75.582882 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.037 (S_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: 226 Temperature: 1.200000 Total energy: -258.146338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.146338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.167087 (E_RNA) where: Base-Base interactions energy: -185.153 where: short stacking energy: -73.506 Base-Backbone interact. energy: -0.525 local terms energy: -72.489038 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -15.151 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -240.044204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.044204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.276720 (E_RNA) where: Base-Base interactions energy: -170.528 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.814 local terms energy: -68.934875 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -10.528 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -242.777301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.777301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.797621 (E_RNA) where: Base-Base interactions energy: -169.686 where: short stacking energy: -63.734 Base-Backbone interact. energy: 0.040 local terms energy: -73.151648 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -9.847 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -226.449576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.449576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.487674 (E_RNA) where: Base-Base interactions energy: -160.553 where: short stacking energy: -57.362 Base-Backbone interact. energy: 1.027 local terms energy: -66.961516 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -5.980 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -288.242560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.242560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.285139 (E_RNA) where: Base-Base interactions energy: -201.829 where: short stacking energy: -78.262 Base-Backbone interact. energy: -0.903 local terms energy: -85.553257 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -20.021 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: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -283.623826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.623826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.739848 (E_RNA) where: Base-Base interactions energy: -196.308 where: short stacking energy: -77.188 Base-Backbone interact. energy: -0.222 local terms energy: -87.209830 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -19.370 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: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -279.164369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.164369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.171958 (E_RNA) where: Base-Base interactions energy: -198.566 where: short stacking energy: -83.521 Base-Backbone interact. energy: -0.157 local terms energy: -80.449060 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -20.444 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: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -276.018221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.018221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.482501 (E_RNA) where: Base-Base interactions energy: -194.500 where: short stacking energy: -83.437 Base-Backbone interact. energy: 0.881 local terms energy: -82.863986 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -17.668 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: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -277.331902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.331902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.396024 (E_RNA) where: Base-Base interactions energy: -194.666 where: short stacking energy: -81.188 Base-Backbone interact. energy: -0.323 local terms energy: -82.406772 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -15.841 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -258.705318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.705318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.769319 (E_RNA) where: Base-Base interactions energy: -185.671 where: short stacking energy: -69.339 Base-Backbone interact. energy: -0.082 local terms energy: -73.016161 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -13.877 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -250.755082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.755082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.872696 (E_RNA) where: Base-Base interactions energy: -178.079 where: short stacking energy: -73.528 Base-Backbone interact. energy: 2.162 local terms energy: -74.955792 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -14.524 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -238.555020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.555020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.599695 (E_RNA) where: Base-Base interactions energy: -172.728 where: short stacking energy: -69.343 Base-Backbone interact. energy: -0.683 local terms energy: -65.187980 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -9.846 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -239.140307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.140307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.349162 (E_RNA) where: Base-Base interactions energy: -173.099 where: short stacking energy: -65.565 Base-Backbone interact. energy: 0.691 local terms energy: -66.940342 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -12.268 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -224.068045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.068045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.663927 (E_RNA) where: Base-Base interactions energy: -154.758 where: short stacking energy: -57.383 Base-Backbone interact. energy: -0.641 local terms energy: -69.264676 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -2.241 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -288.121343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.121343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.143594 (E_RNA) where: Base-Base interactions energy: -196.816 where: short stacking energy: -79.704 Base-Backbone interact. energy: 1.462 local terms energy: -92.789784 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -18.630 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: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -270.490931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.490931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.503303 (E_RNA) where: Base-Base interactions energy: -192.050 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.251 local terms energy: -78.202143 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -14.088 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: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -277.641885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.641885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.641885 (E_RNA) where: Base-Base interactions energy: -195.797 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.235 local terms energy: -81.609890 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -15.540 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -268.011662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.067497 (E_RNA) where: Base-Base interactions energy: -190.095 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.098 local terms energy: -77.874854 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -15.799 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: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -272.985600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.985600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.102042 (E_RNA) where: Base-Base interactions energy: -188.338 where: short stacking energy: -77.639 Base-Backbone interact. energy: -0.305 local terms energy: -84.459263 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -16.918 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -262.403219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.403219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.484366 (E_RNA) where: Base-Base interactions energy: -186.481 where: short stacking energy: -77.483 Base-Backbone interact. energy: -0.744 local terms energy: -75.259141 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -18.063 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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -230.462163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.462163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.495598 (E_RNA) where: Base-Base interactions energy: -167.223 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.210 local terms energy: -63.063117 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -7.451 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -243.456289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.456289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.631438 (E_RNA) where: Base-Base interactions energy: -170.611 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.968 local terms energy: -72.052713 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -10.640 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -246.980876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.980876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.215128 (E_RNA) where: Base-Base interactions energy: -183.601 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.972 local terms energy: -62.642041 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -12.199 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -221.413141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.413141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.859648 (E_RNA) where: Base-Base interactions energy: -163.829 where: short stacking energy: -59.438 Base-Backbone interact. energy: -0.488 local terms energy: -57.543319 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -2.762 tors. eta vs tors. theta energy: -6.340 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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -296.282548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.282548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.282548 (E_RNA) where: Base-Base interactions energy: -209.603 where: short stacking energy: -83.815 Base-Backbone interact. energy: -0.332 local terms energy: -86.347171 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -18.216 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -281.653641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.653641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.761205 (E_RNA) where: Base-Base interactions energy: -203.961 where: short stacking energy: -86.077 Base-Backbone interact. energy: -0.910 local terms energy: -76.890242 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -16.676 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -277.430697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.430697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.430697 (E_RNA) where: Base-Base interactions energy: -192.471 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.664 local terms energy: -84.295547 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -17.884 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -265.611526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.611526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.742589 (E_RNA) where: Base-Base interactions energy: -182.329 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.038 local terms energy: -83.375866 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -16.555 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -244.271669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.271669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.368134 (E_RNA) where: Base-Base interactions energy: -173.053 where: short stacking energy: -68.369 Base-Backbone interact. energy: 0.216 local terms energy: -71.530795 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -13.391 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -265.685853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.685853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.795355 (E_RNA) where: Base-Base interactions energy: -195.789 where: short stacking energy: -80.198 Base-Backbone interact. energy: -0.075 local terms energy: -69.931163 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -15.194 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -235.533212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.533212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.781536 (E_RNA) where: Base-Base interactions energy: -170.916 where: short stacking energy: -63.412 Base-Backbone interact. energy: 1.636 local terms energy: -66.501603 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -8.315 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: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -249.177568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.177568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.180347 (E_RNA) where: Base-Base interactions energy: -177.040 where: short stacking energy: -68.820 Base-Backbone interact. energy: -0.322 local terms energy: -71.818604 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.003 (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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -234.198102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.198102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.425701 (E_RNA) where: Base-Base interactions energy: -175.116 where: short stacking energy: -64.559 Base-Backbone interact. energy: -0.111 local terms energy: -59.197920 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -7.004 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -7.743 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -228.104535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.104535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.350683 (E_RNA) where: Base-Base interactions energy: -171.876 where: short stacking energy: -59.370 Base-Backbone interact. energy: -1.323 local terms energy: -55.151634 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -7.776 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -289.293210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.293210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.315102 (E_RNA) where: Base-Base interactions energy: -210.223 where: short stacking energy: -82.959 Base-Backbone interact. energy: -0.015 local terms energy: -79.077356 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -19.526 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -293.708192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.708192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.869399 (E_RNA) where: Base-Base interactions energy: -199.723 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.234 local terms energy: -93.912230 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -19.624 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -279.620826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.620826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.665542 (E_RNA) where: Base-Base interactions energy: -196.775 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.626 local terms energy: -82.264556 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -17.057 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -265.978706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.239488 (E_RNA) where: Base-Base interactions energy: -188.636 where: short stacking energy: -76.540 Base-Backbone interact. energy: 0.662 local terms energy: -78.264646 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -17.480 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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -263.052817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.052817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.119179 (E_RNA) where: Base-Base interactions energy: -182.904 where: short stacking energy: -65.413 Base-Backbone interact. energy: -0.752 local terms energy: -79.463188 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -14.239 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -260.525513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.525513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.539167 (E_RNA) where: Base-Base interactions energy: -185.316 where: short stacking energy: -70.154 Base-Backbone interact. energy: 2.310 local terms energy: -77.533563 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.014 (S_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: 230 Temperature: 1.200000 Total energy: -251.268715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.268715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.271549 (E_RNA) where: Base-Base interactions energy: -181.667 where: short stacking energy: -68.861 Base-Backbone interact. energy: -0.118 local terms energy: -69.486581 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.003 (S_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: 230 Temperature: 1.250000 Total energy: -235.905771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.905771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.466213 (E_RNA) where: Base-Base interactions energy: -169.251 where: short stacking energy: -65.386 Base-Backbone interact. energy: -1.484 local terms energy: -65.731300 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -8.826 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: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -235.060503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.060503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.397525 (E_RNA) where: Base-Base interactions energy: -166.551 where: short stacking energy: -60.950 Base-Backbone interact. energy: 0.406 local terms energy: -69.252187 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -9.068 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -223.903221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.903221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.929631 (E_RNA) where: Base-Base interactions energy: -168.532 where: short stacking energy: -65.061 Base-Backbone interact. energy: 6.113 local terms energy: -61.511009 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -10.531 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -286.839401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.839401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.927584 (E_RNA) where: Base-Base interactions energy: -214.546 where: short stacking energy: -84.823 Base-Backbone interact. energy: -0.450 local terms energy: -71.931820 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -13.415 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -281.184493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.184493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.216605 (E_RNA) where: Base-Base interactions energy: -193.702 where: short stacking energy: -76.356 Base-Backbone interact. energy: -0.075 local terms energy: -87.439502 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -19.022 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: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -280.609159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.609159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.744374 (E_RNA) where: Base-Base interactions energy: -194.386 where: short stacking energy: -81.905 Base-Backbone interact. energy: 1.450 local terms energy: -87.808223 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -19.317 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -270.823066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.823066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.925290 (E_RNA) where: Base-Base interactions energy: -188.891 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.192 local terms energy: -81.842367 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -13.282 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -262.029564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.029564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.230612 (E_RNA) where: Base-Base interactions energy: -193.028 where: short stacking energy: -78.964 Base-Backbone interact. energy: -0.140 local terms energy: -69.062397 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -12.712 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -271.905252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.905252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.998101 (E_RNA) where: Base-Base interactions energy: -191.195 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.666 local terms energy: -80.136704 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -18.286 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -257.299303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.299303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.376334 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -71.169 Base-Backbone interact. energy: 1.546 local terms energy: -68.838628 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -13.772 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: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -242.783003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.783003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.012624 (E_RNA) where: Base-Base interactions energy: -170.411 where: short stacking energy: -60.396 Base-Backbone interact. energy: -1.542 local terms energy: -71.059740 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -8.491 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -237.866030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.866030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.163359 (E_RNA) where: Base-Base interactions energy: -178.749 where: short stacking energy: -68.899 Base-Backbone interact. energy: 2.716 local terms energy: -62.131011 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -11.881 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -228.924979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.924979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.057563 (E_RNA) where: Base-Base interactions energy: -160.990 where: short stacking energy: -60.008 Base-Backbone interact. energy: 0.378 local terms energy: -68.446329 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -9.680 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -294.226999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.226999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.328861 (E_RNA) where: Base-Base interactions energy: -204.725 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.680 local terms energy: -88.924210 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -19.877 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -277.031550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.031550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.070583 (E_RNA) where: Base-Base interactions energy: -186.646 where: short stacking energy: -72.465 Base-Backbone interact. energy: -0.759 local terms energy: -89.665496 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -15.442 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -276.233846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.233846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.327709 (E_RNA) where: Base-Base interactions energy: -189.327 where: short stacking energy: -76.231 Base-Backbone interact. energy: 0.348 local terms energy: -87.349087 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.094 (S_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: -260.438134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.438134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.573533 (E_RNA) where: Base-Base interactions energy: -181.046 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.278 local terms energy: -79.248936 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -12.466 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -266.449204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.449204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.469145 (E_RNA) where: Base-Base interactions energy: -189.886 where: short stacking energy: -74.629 Base-Backbone interact. energy: 0.339 local terms energy: -76.922428 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -15.280 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -247.992669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.992669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.020484 (E_RNA) where: Base-Base interactions energy: -185.331 where: short stacking energy: -75.307 Base-Backbone interact. energy: 0.054 local terms energy: -62.743473 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -5.792 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -11.405 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: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -244.650340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.650340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.706593 (E_RNA) where: Base-Base interactions energy: -183.483 where: short stacking energy: -70.964 Base-Backbone interact. energy: -0.651 local terms energy: -60.572768 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -7.073 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: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -245.451832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.451832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.622274 (E_RNA) where: Base-Base interactions energy: -174.978 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.115 local terms energy: -70.529033 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -10.237 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -232.893143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.893143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.018849 (E_RNA) where: Base-Base interactions energy: -173.733 where: short stacking energy: -63.573 Base-Backbone interact. energy: -0.725 local terms energy: -58.561477 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -7.240 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: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -227.117007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.117007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.362918 (E_RNA) where: Base-Base interactions energy: -167.014 where: short stacking energy: -60.785 Base-Backbone interact. energy: -0.844 local terms energy: -59.505143 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -6.547 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -286.843949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.843949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.857820 (E_RNA) where: Base-Base interactions energy: -200.463 where: short stacking energy: -79.302 Base-Backbone interact. energy: 0.029 local terms energy: -86.424045 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.014 (S_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: 233 Temperature: 0.950000 Total energy: -278.851212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.851212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.851212 (E_RNA) where: Base-Base interactions energy: -197.561 where: short stacking energy: -81.226 Base-Backbone interact. energy: -0.009 local terms energy: -81.281859 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -18.019 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -282.475294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.475294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.579602 (E_RNA) where: Base-Base interactions energy: -189.798 where: short stacking energy: -73.970 Base-Backbone interact. energy: -0.092 local terms energy: -92.689554 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -18.322 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -281.785286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.785286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.844376 (E_RNA) where: Base-Base interactions energy: -194.654 where: short stacking energy: -78.161 Base-Backbone interact. energy: -0.021 local terms energy: -87.168831 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -18.755 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: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -258.349709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.349709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.481875 (E_RNA) where: Base-Base interactions energy: -181.815 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.429 local terms energy: -76.237121 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -11.602 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -255.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.405491 (E_RNA) where: Base-Base interactions energy: -189.817 where: short stacking energy: -76.242 Base-Backbone interact. energy: 0.572 local terms energy: -66.159726 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -11.376 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: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -249.935673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.935673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.093919 (E_RNA) where: Base-Base interactions energy: -183.687 where: short stacking energy: -77.711 Base-Backbone interact. energy: 1.125 local terms energy: -67.531816 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -15.768 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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -235.516290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.516290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.635993 (E_RNA) where: Base-Base interactions energy: -175.782 where: short stacking energy: -64.891 Base-Backbone interact. energy: -2.141 local terms energy: -57.712626 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -4.754 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -234.444754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.444754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.752580 (E_RNA) where: Base-Base interactions energy: -159.813 where: short stacking energy: -57.800 Base-Backbone interact. energy: -0.200 local terms energy: -74.739447 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -10.185 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -230.249309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.249309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.470663 (E_RNA) where: Base-Base interactions energy: -169.388 where: short stacking energy: -60.142 Base-Backbone interact. energy: -0.787 local terms energy: -60.295401 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -8.494 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -10.035 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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -288.773533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.773533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.773533 (E_RNA) where: Base-Base interactions energy: -207.555 where: short stacking energy: -90.822 Base-Backbone interact. energy: -0.784 local terms energy: -80.434945 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -19.682 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -280.067110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.067110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.151466 (E_RNA) where: Base-Base interactions energy: -202.210 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.588 local terms energy: -77.353521 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -17.733 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -274.628764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.896636 (E_RNA) where: Base-Base interactions energy: -188.881 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.438 local terms energy: -85.577022 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -18.248 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -274.672919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.672919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.965880 (E_RNA) where: Base-Base interactions energy: -197.539 where: short stacking energy: -79.231 Base-Backbone interact. energy: -0.308 local terms energy: -77.118426 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -15.748 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: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -248.532272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.532272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.545297 (E_RNA) where: Base-Base interactions energy: -184.701 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.408 local terms energy: -63.436380 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -12.168 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: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -273.514865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.514865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.065389 (E_RNA) where: Base-Base interactions energy: -192.006 where: short stacking energy: -82.815 Base-Backbone interact. energy: -0.436 local terms energy: -81.622947 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -14.120 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -257.144398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.144398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.235482 (E_RNA) where: Base-Base interactions energy: -184.653 where: short stacking energy: -72.091 Base-Backbone interact. energy: -0.312 local terms energy: -72.270782 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -14.906 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -232.510285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.510285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.577450 (E_RNA) where: Base-Base interactions energy: -163.859 where: short stacking energy: -61.007 Base-Backbone interact. energy: 0.569 local terms energy: -69.287571 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -4.825 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -245.159744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.159744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.475064 (E_RNA) where: Base-Base interactions energy: -170.593 where: short stacking energy: -68.437 Base-Backbone interact. energy: -0.450 local terms energy: -74.432001 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -10.973 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: 234 Temperature: 1.350000 Total energy: -237.533266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.533266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.044246 (E_RNA) where: Base-Base interactions energy: -165.671 where: short stacking energy: -60.565 Base-Backbone interact. energy: -0.994 local terms energy: -71.379102 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -10.255 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -288.741946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.741946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.883668 (E_RNA) where: Base-Base interactions energy: -204.735 where: short stacking energy: -82.339 Base-Backbone interact. energy: -0.011 local terms energy: -84.137683 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -17.831 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: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -286.865625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.865625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.873235 (E_RNA) where: Base-Base interactions energy: -200.839 where: short stacking energy: -81.844 Base-Backbone interact. energy: -0.554 local terms energy: -85.480605 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -21.615 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -283.235866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.235866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.315621 (E_RNA) where: Base-Base interactions energy: -199.997 where: short stacking energy: -83.788 Base-Backbone interact. energy: -0.304 local terms energy: -83.015062 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -20.374 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -270.938598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.938598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.953400 (E_RNA) where: Base-Base interactions energy: -194.713 where: short stacking energy: -78.155 Base-Backbone interact. energy: -0.176 local terms energy: -76.064023 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.015 (S_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: 235 Temperature: 1.100000 Total energy: -259.326166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.326166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.390540 (E_RNA) where: Base-Base interactions energy: -179.951 where: short stacking energy: -69.109 Base-Backbone interact. energy: -1.003 local terms energy: -78.436685 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -13.319 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -267.974622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.974622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.089412 (E_RNA) where: Base-Base interactions energy: -193.978 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.166 local terms energy: -73.945209 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -16.905 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -255.395713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.395713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.605063 (E_RNA) where: Base-Base interactions energy: -177.504 where: short stacking energy: -73.188 Base-Backbone interact. energy: 0.000 local terms energy: -78.101620 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -17.133 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -251.193763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.193763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.286046 (E_RNA) where: Base-Base interactions energy: -176.307 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.103 local terms energy: -74.876786 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -11.289 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -225.815389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.815389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.875791 (E_RNA) where: Base-Base interactions energy: -161.830 where: short stacking energy: -60.856 Base-Backbone interact. energy: -1.628 local terms energy: -62.417704 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -10.426 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -241.126280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.126280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.274357 (E_RNA) where: Base-Base interactions energy: -174.687 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.721 local terms energy: -65.865961 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -7.341 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: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -292.841415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.841415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.005189 (E_RNA) where: Base-Base interactions energy: -202.623 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.651 local terms energy: -89.731178 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -17.979 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: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -283.581797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.581797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.614621 (E_RNA) where: Base-Base interactions energy: -202.412 where: short stacking energy: -80.766 Base-Backbone interact. energy: -1.265 local terms energy: -79.937522 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -13.013 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -271.443821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.443821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.571551 (E_RNA) where: Base-Base interactions energy: -195.739 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.113 local terms energy: -75.720031 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -16.759 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -278.710953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.710953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.775892 (E_RNA) where: Base-Base interactions energy: -196.409 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.635 local terms energy: -81.731696 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -15.916 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -261.237303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.237303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.263253 (E_RNA) where: Base-Base interactions energy: -181.343 where: short stacking energy: -73.388 Base-Backbone interact. energy: -0.275 local terms energy: -79.645141 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -14.553 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: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -254.404742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.404742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.536419 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -76.476 Base-Backbone interact. energy: -1.095 local terms energy: -64.981016 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -7.286 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -256.638922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.638922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.858596 (E_RNA) where: Base-Base interactions energy: -183.236 where: short stacking energy: -70.693 Base-Backbone interact. energy: 1.511 local terms energy: -75.133692 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -15.246 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -236.932113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.932113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.101580 (E_RNA) where: Base-Base interactions energy: -171.923 where: short stacking energy: -66.794 Base-Backbone interact. energy: -0.386 local terms energy: -64.792177 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -8.409 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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -242.247295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.247295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.478157 (E_RNA) where: Base-Base interactions energy: -175.692 where: short stacking energy: -61.532 Base-Backbone interact. energy: 1.113 local terms energy: -67.899033 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -9.895 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: 236 Temperature: 1.350000 Total energy: -232.188036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.188036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.286922 (E_RNA) where: Base-Base interactions energy: -167.260 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.548 local terms energy: -64.478224 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -10.651 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -287.168994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.168994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.183232 (E_RNA) where: Base-Base interactions energy: -196.284 where: short stacking energy: -78.541 Base-Backbone interact. energy: -1.285 local terms energy: -89.614150 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.014 (S_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: -279.712585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.712585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.870412 (E_RNA) where: Base-Base interactions energy: -196.038 where: short stacking energy: -83.915 Base-Backbone interact. energy: -0.467 local terms energy: -83.365300 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -17.708 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: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -281.066285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.066285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.353977 (E_RNA) where: Base-Base interactions energy: -200.894 where: short stacking energy: -80.612 Base-Backbone interact. energy: -0.205 local terms energy: -80.255463 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -14.613 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -269.144111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.144111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.144111 (E_RNA) where: Base-Base interactions energy: -187.037 where: short stacking energy: -71.117 Base-Backbone interact. energy: -0.164 local terms energy: -81.943033 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -11.277 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: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -268.443745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.443745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.469569 (E_RNA) where: Base-Base interactions energy: -189.782 where: short stacking energy: -71.923 Base-Backbone interact. energy: -0.150 local terms energy: -78.537098 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -14.359 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: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -256.248846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.248846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.376314 (E_RNA) where: Base-Base interactions energy: -181.834 where: short stacking energy: -70.414 Base-Backbone interact. energy: -0.453 local terms energy: -74.089478 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.127 (S_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: 237 Temperature: 1.200000 Total energy: -244.465004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.465004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.744827 (E_RNA) where: Base-Base interactions energy: -177.739 where: short stacking energy: -64.070 Base-Backbone interact. energy: -0.518 local terms energy: -66.487423 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -12.008 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -230.849791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.849791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.889516 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -56.676 Base-Backbone interact. energy: 3.212 local terms energy: -71.622311 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -9.490 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: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -253.756444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.756444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.926809 (E_RNA) where: Base-Base interactions energy: -183.080 where: short stacking energy: -74.173 Base-Backbone interact. energy: -0.607 local terms energy: -70.239954 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -14.411 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: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -228.614060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.614060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.774357 (E_RNA) where: Base-Base interactions energy: -172.947 where: short stacking energy: -63.117 Base-Backbone interact. energy: -0.128 local terms energy: -55.699190 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -4.920 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -288.989990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.989990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.067830 (E_RNA) where: Base-Base interactions energy: -199.731 where: short stacking energy: -81.013 Base-Backbone interact. energy: -0.080 local terms energy: -89.256311 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -19.528 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -276.536563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.536563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.542878 (E_RNA) where: Base-Base interactions energy: -193.162 where: short stacking energy: -74.291 Base-Backbone interact. energy: 1.381 local terms energy: -84.761516 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.006 (S_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: 238 Temperature: 1.000000 Total energy: -274.518401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.518401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.560807 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.010 local terms energy: -73.556205 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -14.783 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -277.909931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.909931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.980001 (E_RNA) where: Base-Base interactions energy: -192.304 where: short stacking energy: -79.385 Base-Backbone interact. energy: -0.055 local terms energy: -85.620621 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -17.955 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: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -266.319650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.319650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.456397 (E_RNA) where: Base-Base interactions energy: -183.119 where: short stacking energy: -77.858 Base-Backbone interact. energy: 0.014 local terms energy: -83.351698 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -16.318 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -245.168057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.270311 (E_RNA) where: Base-Base interactions energy: -177.017 where: short stacking energy: -68.977 Base-Backbone interact. energy: -0.300 local terms energy: -67.953468 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -10.758 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -236.842401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.842401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.291971 (E_RNA) where: Base-Base interactions energy: -174.684 where: short stacking energy: -60.005 Base-Backbone interact. energy: 0.446 local terms energy: -63.053887 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -9.941 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -249.989410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.989410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.136619 (E_RNA) where: Base-Base interactions energy: -178.829 where: short stacking energy: -71.851 Base-Backbone interact. energy: 2.236 local terms energy: -73.543701 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -13.723 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -231.969220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.969220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.055732 (E_RNA) where: Base-Base interactions energy: -160.773 where: short stacking energy: -60.154 Base-Backbone interact. energy: 0.872 local terms energy: -72.154406 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -9.499 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -247.337228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.337228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.428597 (E_RNA) where: Base-Base interactions energy: -187.037 where: short stacking energy: -73.487 Base-Backbone interact. energy: -0.344 local terms energy: -60.047392 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -15.388 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -296.291812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.291812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.331168 (E_RNA) where: Base-Base interactions energy: -208.727 where: short stacking energy: -87.933 Base-Backbone interact. energy: 0.465 local terms energy: -88.069350 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -19.786 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -275.609691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.609691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.690797 (E_RNA) where: Base-Base interactions energy: -198.611 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.504 local terms energy: -76.576181 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -14.878 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -274.553946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.553946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.595393 (E_RNA) where: Base-Base interactions energy: -201.642 where: short stacking energy: -81.503 Base-Backbone interact. energy: -0.787 local terms energy: -72.166570 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.041 (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: 239 Temperature: 1.050000 Total energy: -274.127772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.127772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.195543 (E_RNA) where: Base-Base interactions energy: -190.783 where: short stacking energy: -73.974 Base-Backbone interact. energy: -0.251 local terms energy: -83.160944 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -15.928 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -269.888692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.888692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.159795 (E_RNA) where: Base-Base interactions energy: -189.039 where: short stacking energy: -83.700 Base-Backbone interact. energy: -0.248 local terms energy: -80.872739 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -18.857 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -249.652829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.652829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.729969 (E_RNA) where: Base-Base interactions energy: -176.569 where: short stacking energy: -67.361 Base-Backbone interact. energy: 0.547 local terms energy: -73.707821 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -8.610 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -244.843567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.843567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.119363 (E_RNA) where: Base-Base interactions energy: -172.342 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.643 local terms energy: -72.134313 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -11.771 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -251.645124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.645124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.732239 (E_RNA) where: Base-Base interactions energy: -184.856 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.269 local terms energy: -66.606873 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -9.933 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: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -228.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.193459 (E_RNA) where: Base-Base interactions energy: -162.772 where: short stacking energy: -57.812 Base-Backbone interact. energy: -1.276 local terms energy: -64.145982 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -10.173 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: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -234.948001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.948001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.271133 (E_RNA) where: Base-Base interactions energy: -162.062 where: short stacking energy: -65.721 Base-Backbone interact. energy: 0.188 local terms energy: -73.396976 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -13.534 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: 240 Temperature: 0.900000 Total energy: -275.155591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.155591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.272935 (E_RNA) where: Base-Base interactions energy: -191.118 where: short stacking energy: -82.999 Base-Backbone interact. energy: -0.547 local terms energy: -83.607622 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -14.911 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -288.782662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.782662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.856003 (E_RNA) where: Base-Base interactions energy: -199.777 where: short stacking energy: -83.911 Base-Backbone interact. energy: -0.011 local terms energy: -89.068391 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -20.284 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -274.508665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.508665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.509424 (E_RNA) where: Base-Base interactions energy: -197.283 where: short stacking energy: -78.815 Base-Backbone interact. energy: -0.710 local terms energy: -76.515753 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.001 (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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -265.912234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.912234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.041088 (E_RNA) where: Base-Base interactions energy: -180.192 where: short stacking energy: -72.922 Base-Backbone interact. energy: 0.748 local terms energy: -86.597012 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -14.990 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -258.661145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.661145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.693746 (E_RNA) where: Base-Base interactions energy: -188.251 where: short stacking energy: -71.768 Base-Backbone interact. energy: -0.489 local terms energy: -69.953715 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -10.385 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -256.117310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.117310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.126527 (E_RNA) where: Base-Base interactions energy: -178.158 where: short stacking energy: -65.797 Base-Backbone interact. energy: -0.327 local terms energy: -77.641509 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.009 (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: 240 Temperature: 1.200000 Total energy: -245.009369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.009369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.096375 (E_RNA) where: Base-Base interactions energy: -171.247 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.117 local terms energy: -73.732154 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -11.349 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: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -232.713060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.713060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.714339 (E_RNA) where: Base-Base interactions energy: -174.297 where: short stacking energy: -65.742 Base-Backbone interact. energy: -1.968 local terms energy: -56.449583 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.001 (S_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: 240 Temperature: 1.300000 Total energy: -241.987426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.987426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.048423 (E_RNA) where: Base-Base interactions energy: -172.488 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.156 local terms energy: -69.405316 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -12.162 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -232.980666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.980666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.985208 (E_RNA) where: Base-Base interactions energy: -171.273 where: short stacking energy: -65.239 Base-Backbone interact. energy: -0.081 local terms energy: -61.631057 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -4.624 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -284.461064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.461064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.489023 (E_RNA) where: Base-Base interactions energy: -201.728 where: short stacking energy: -80.573 Base-Backbone interact. energy: 0.491 local terms energy: -83.252152 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -17.402 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -284.696877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.696877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.718305 (E_RNA) where: Base-Base interactions energy: -198.020 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.685 local terms energy: -86.013615 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -16.342 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: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -270.771706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.771706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.878026 (E_RNA) where: Base-Base interactions energy: -191.599 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.445 local terms energy: -78.834388 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -16.069 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -267.990032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.990032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.021332 (E_RNA) where: Base-Base interactions energy: -188.647 where: short stacking energy: -75.022 Base-Backbone interact. energy: -0.433 local terms energy: -78.940605 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -16.819 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -255.991670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.991670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.193925 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -77.190 Base-Backbone interact. energy: -0.434 local terms energy: -71.415362 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -12.235 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -263.451715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.451715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.488972 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -71.721 Base-Backbone interact. energy: -0.323 local terms energy: -76.752491 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.037 (S_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: 241 Temperature: 1.200000 Total energy: -249.466272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.466272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.619760 (E_RNA) where: Base-Base interactions energy: -177.291 where: short stacking energy: -72.591 Base-Backbone interact. energy: -0.151 local terms energy: -72.177691 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -8.471 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: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -236.385594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.385594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.434973 (E_RNA) where: Base-Base interactions energy: -172.677 where: short stacking energy: -65.707 Base-Backbone interact. energy: 0.327 local terms energy: -64.085274 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.049 (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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -253.825972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.825972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.853223 (E_RNA) where: Base-Base interactions energy: -180.325 where: short stacking energy: -69.455 Base-Backbone interact. energy: -0.030 local terms energy: -73.498182 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.027 (S_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: 241 Temperature: 1.350000 Total energy: -239.069638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.069638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.127148 (E_RNA) where: Base-Base interactions energy: -176.589 where: short stacking energy: -62.364 Base-Backbone interact. energy: -1.554 local terms energy: -60.983747 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -10.649 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -279.634184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.634184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.736196 (E_RNA) where: Base-Base interactions energy: -192.366 where: short stacking energy: -72.200 Base-Backbone interact. energy: -0.046 local terms energy: -87.323570 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -16.821 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -275.539101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.539101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.603654 (E_RNA) where: Base-Base interactions energy: -195.298 where: short stacking energy: -84.508 Base-Backbone interact. energy: 0.265 local terms energy: -80.569971 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -17.164 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -273.819065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.819065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.975405 (E_RNA) where: Base-Base interactions energy: -184.864 where: short stacking energy: -77.388 Base-Backbone interact. energy: -1.022 local terms energy: -88.089381 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -19.640 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -273.447912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.474699 (E_RNA) where: Base-Base interactions energy: -192.223 where: short stacking energy: -75.120 Base-Backbone interact. energy: -0.729 local terms energy: -80.522553 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.027 (S_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: 242 Temperature: 1.100000 Total energy: -262.646911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.646911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.731621 (E_RNA) where: Base-Base interactions energy: -192.111 where: short stacking energy: -76.135 Base-Backbone interact. energy: -0.123 local terms energy: -70.497240 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -15.516 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -257.557436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.557436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.578972 (E_RNA) where: Base-Base interactions energy: -184.304 where: short stacking energy: -69.456 Base-Backbone interact. energy: 1.357 local terms energy: -74.631782 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -11.949 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -248.223717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.223717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.399434 (E_RNA) where: Base-Base interactions energy: -179.032 where: short stacking energy: -77.297 Base-Backbone interact. energy: -0.463 local terms energy: -68.904156 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -14.098 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -232.320285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.320285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.381060 (E_RNA) where: Base-Base interactions energy: -169.150 where: short stacking energy: -64.107 Base-Backbone interact. energy: 4.648 local terms energy: -67.878787 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -8.711 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -240.835999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.835999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.849520 (E_RNA) where: Base-Base interactions energy: -168.745 where: short stacking energy: -64.161 Base-Backbone interact. energy: 0.944 local terms energy: -73.048790 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.014 (S_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: 242 Temperature: 1.350000 Total energy: -232.837882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.837882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.852374 (E_RNA) where: Base-Base interactions energy: -171.785 where: short stacking energy: -60.327 Base-Backbone interact. energy: 0.889 local terms energy: -61.956671 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -289.416403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.416403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.526157 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -83.166 Base-Backbone interact. energy: -0.208 local terms energy: -84.441621 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -19.641 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -286.699350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.699350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.971598 (E_RNA) where: Base-Base interactions energy: -197.598 where: short stacking energy: -83.413 Base-Backbone interact. energy: -0.452 local terms energy: -88.920696 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -19.639 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -282.905063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.905063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.920737 (E_RNA) where: Base-Base interactions energy: -204.054 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.833 local terms energy: -78.033792 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 0.016 (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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -273.006586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.006586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.020513 (E_RNA) where: Base-Base interactions energy: -196.602 where: short stacking energy: -81.778 Base-Backbone interact. energy: -0.184 local terms energy: -76.234563 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.014 (S_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: 243 Temperature: 1.100000 Total energy: -264.787944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.787944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.966593 (E_RNA) where: Base-Base interactions energy: -184.097 where: short stacking energy: -69.406 Base-Backbone interact. energy: -0.096 local terms energy: -80.773494 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -17.500 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: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -263.163187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.163187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.424805 (E_RNA) where: Base-Base interactions energy: -188.978 where: short stacking energy: -71.557 Base-Backbone interact. energy: -0.481 local terms energy: -73.965274 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -13.235 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -240.128713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.128713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.238327 (E_RNA) where: Base-Base interactions energy: -171.959 where: short stacking energy: -65.638 Base-Backbone interact. energy: -1.269 local terms energy: -67.010307 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -8.954 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -247.128397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.128397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.142553 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.360 local terms energy: -68.568239 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.014 (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: 243 Temperature: 1.300000 Total energy: -233.941326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.941326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.188037 (E_RNA) where: Base-Base interactions energy: -167.438 where: short stacking energy: -64.666 Base-Backbone interact. energy: -1.059 local terms energy: -65.690711 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -8.800 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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -224.087299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.087299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.143170 (E_RNA) where: Base-Base interactions energy: -167.639 where: short stacking energy: -61.011 Base-Backbone interact. energy: -0.457 local terms energy: -56.047430 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -4.139 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -298.653002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.653002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.723500 (E_RNA) where: Base-Base interactions energy: -208.847 where: short stacking energy: -88.418 Base-Backbone interact. energy: -0.881 local terms energy: -88.995648 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -20.767 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -279.801025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.801025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.852071 (E_RNA) where: Base-Base interactions energy: -194.673 where: short stacking energy: -77.622 Base-Backbone interact. energy: -0.237 local terms energy: -84.942522 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -19.774 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -275.402985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.402985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.426064 (E_RNA) where: Base-Base interactions energy: -194.109 where: short stacking energy: -81.198 Base-Backbone interact. energy: -0.162 local terms energy: -81.155630 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -15.546 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -269.215891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.215891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.273567 (E_RNA) where: Base-Base interactions energy: -189.331 where: short stacking energy: -79.742 Base-Backbone interact. energy: -0.194 local terms energy: -79.748329 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -12.428 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -266.103946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.103946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.326587 (E_RNA) where: Base-Base interactions energy: -197.331 where: short stacking energy: -79.428 Base-Backbone interact. energy: -0.207 local terms energy: -68.788489 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -16.563 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -265.250214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.250214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.617784 (E_RNA) where: Base-Base interactions energy: -189.844 where: short stacking energy: -72.384 Base-Backbone interact. energy: -1.137 local terms energy: -74.636346 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -15.766 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -257.707338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.707338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.770712 (E_RNA) where: Base-Base interactions energy: -186.524 where: short stacking energy: -71.925 Base-Backbone interact. energy: -0.480 local terms energy: -70.767332 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -11.502 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -244.438877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.438877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.659080 (E_RNA) where: Base-Base interactions energy: -174.958 where: short stacking energy: -61.962 Base-Backbone interact. energy: -0.640 local terms energy: -69.061545 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -7.767 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -227.591959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.591959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.771814 (E_RNA) where: Base-Base interactions energy: -167.637 where: short stacking energy: -65.467 Base-Backbone interact. energy: -1.589 local terms energy: -58.545832 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -6.417 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: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -219.285358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.285358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.534504 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -55.613 Base-Backbone interact. energy: 0.498 local terms energy: -56.734721 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -7.268 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -289.963682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.963682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.033775 (E_RNA) where: Base-Base interactions energy: -200.951 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.466 local terms energy: -88.616963 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -15.665 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -286.389204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.389204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.452891 (E_RNA) where: Base-Base interactions energy: -207.196 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.119 local terms energy: -79.137903 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -21.913 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -278.969489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.969489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.138116 (E_RNA) where: Base-Base interactions energy: -196.479 where: short stacking energy: -77.877 Base-Backbone interact. energy: -0.184 local terms energy: -82.475817 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -22.068 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: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -262.880780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.880780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.946989 (E_RNA) where: Base-Base interactions energy: -191.575 where: short stacking energy: -72.898 Base-Backbone interact. energy: -0.171 local terms energy: -71.201031 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -11.086 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -270.839639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.839639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.878282 (E_RNA) where: Base-Base interactions energy: -186.099 where: short stacking energy: -73.769 Base-Backbone interact. energy: 0.637 local terms energy: -85.416736 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -14.325 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -267.563508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.563508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.596249 (E_RNA) where: Base-Base interactions energy: -188.616 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.739 local terms energy: -78.241699 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -18.067 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -240.482094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.482094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.508403 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -60.439 Base-Backbone interact. energy: -1.105 local terms energy: -73.669052 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -9.686 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -241.295077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.295077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.417634 (E_RNA) where: Base-Base interactions energy: -175.753 where: short stacking energy: -59.346 Base-Backbone interact. energy: 0.003 local terms energy: -65.667254 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -9.297 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -235.435356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.435356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.558443 (E_RNA) where: Base-Base interactions energy: -173.214 where: short stacking energy: -65.648 Base-Backbone interact. energy: 0.514 local terms energy: -62.858563 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -11.448 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -224.862575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.862575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.867943 (E_RNA) where: Base-Base interactions energy: -165.427 where: short stacking energy: -56.255 Base-Backbone interact. energy: -0.728 local terms energy: -58.712661 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -8.884 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: 246 Temperature: 0.900000 Total energy: -283.375399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.375399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.383148 (E_RNA) where: Base-Base interactions energy: -199.040 where: short stacking energy: -82.106 Base-Backbone interact. energy: -0.534 local terms energy: -83.809187 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -19.590 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -279.994615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.994615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.194228 (E_RNA) where: Base-Base interactions energy: -192.567 where: short stacking energy: -81.376 Base-Backbone interact. energy: -1.039 local terms energy: -86.588395 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -18.802 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: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -280.207370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.207370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.250429 (E_RNA) where: Base-Base interactions energy: -203.634 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.148 local terms energy: -76.468508 where: bonds (distance) C4'-P energy: -8.129 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -16.968 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -277.747733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.747733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.231499 (E_RNA) where: Base-Base interactions energy: -195.754 where: short stacking energy: -82.691 Base-Backbone interact. energy: -1.289 local terms energy: -81.188807 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -21.721 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: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -266.373813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.373813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.634290 (E_RNA) where: Base-Base interactions energy: -188.507 where: short stacking energy: -75.829 Base-Backbone interact. energy: 1.711 local terms energy: -79.838226 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -19.545 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -261.275627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.275627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.330408 (E_RNA) where: Base-Base interactions energy: -190.749 where: short stacking energy: -74.694 Base-Backbone interact. energy: -0.340 local terms energy: -70.241349 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -11.823 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -237.038319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.038319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.355676 (E_RNA) where: Base-Base interactions energy: -172.437 where: short stacking energy: -62.233 Base-Backbone interact. energy: 2.044 local terms energy: -66.962578 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -10.711 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -252.500012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.500012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.628534 (E_RNA) where: Base-Base interactions energy: -176.639 where: short stacking energy: -64.823 Base-Backbone interact. energy: -1.278 local terms energy: -74.712427 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -9.117 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -239.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.315498 (E_RNA) where: Base-Base interactions energy: -170.794 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.172 local terms energy: -68.349618 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.014 (S_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: 246 Temperature: 1.350000 Total energy: -246.122369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.122369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.177841 (E_RNA) where: Base-Base interactions energy: -175.065 where: short stacking energy: -63.050 Base-Backbone interact. energy: -0.611 local terms energy: -70.501394 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -13.400 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -290.042004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.042004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.118184 (E_RNA) where: Base-Base interactions energy: -204.124 where: short stacking energy: -83.986 Base-Backbone interact. energy: -0.362 local terms energy: -85.632998 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.076 (S_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: 247 Temperature: 0.950000 Total energy: -276.375287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.375287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.501815 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.065 local terms energy: -77.163770 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.127 (S_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: 247 Temperature: 1.000000 Total energy: -274.128328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.128328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.293551 (E_RNA) where: Base-Base interactions energy: -190.729 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.329 local terms energy: -83.236287 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -17.481 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -271.517925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.517925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.616636 (E_RNA) where: Base-Base interactions energy: -191.156 where: short stacking energy: -76.506 Base-Backbone interact. energy: -1.798 local terms energy: -78.662756 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -14.070 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -264.576308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.576308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.631135 (E_RNA) where: Base-Base interactions energy: -191.750 where: short stacking energy: -73.932 Base-Backbone interact. energy: -0.507 local terms energy: -72.374132 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -15.074 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -262.624670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.624670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.632825 (E_RNA) where: Base-Base interactions energy: -195.493 where: short stacking energy: -76.614 Base-Backbone interact. energy: -0.671 local terms energy: -66.468395 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -11.401 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: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -252.243389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.243389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.452569 (E_RNA) where: Base-Base interactions energy: -178.211 where: short stacking energy: -60.301 Base-Backbone interact. energy: -0.927 local terms energy: -73.314490 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -8.221 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -241.187784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.187784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.220095 (E_RNA) where: Base-Base interactions energy: -173.033 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.701 local terms energy: -67.485641 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -12.277 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -241.212030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.212030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.561826 (E_RNA) where: Base-Base interactions energy: -172.858 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.937 local terms energy: -67.766654 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -9.622 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: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -244.476902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.476902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.669446 (E_RNA) where: Base-Base interactions energy: -175.233 where: short stacking energy: -66.420 Base-Backbone interact. energy: -0.264 local terms energy: -69.172825 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -12.559 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -290.043904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.043904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.208306 (E_RNA) where: Base-Base interactions energy: -205.685 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.512 local terms energy: -84.011311 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -19.434 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -285.397197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.397197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.421302 (E_RNA) where: Base-Base interactions energy: -199.851 where: short stacking energy: -81.168 Base-Backbone interact. energy: -0.757 local terms energy: -84.813561 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -17.311 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -272.204376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.204376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.222455 (E_RNA) where: Base-Base interactions energy: -199.291 where: short stacking energy: -78.539 Base-Backbone interact. energy: -0.437 local terms energy: -72.493762 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -13.492 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -269.807795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.807795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.012581 (E_RNA) where: Base-Base interactions energy: -193.358 where: short stacking energy: -78.626 Base-Backbone interact. energy: -1.294 local terms energy: -75.360562 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -19.903 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: 248 Temperature: 1.100000 Total energy: -271.587106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.587106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594491 (E_RNA) where: Base-Base interactions energy: -184.457 where: short stacking energy: -74.981 Base-Backbone interact. energy: -0.460 local terms energy: -86.677504 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -15.879 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -259.596602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.596602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.624512 (E_RNA) where: Base-Base interactions energy: -195.724 where: short stacking energy: -77.048 Base-Backbone interact. energy: -0.444 local terms energy: -63.456897 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -11.131 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -241.554698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.554698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.730500 (E_RNA) where: Base-Base interactions energy: -178.794 where: short stacking energy: -68.658 Base-Backbone interact. energy: 4.123 local terms energy: -67.059416 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -11.924 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -242.525652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.525652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.561753 (E_RNA) where: Base-Base interactions energy: -175.504 where: short stacking energy: -67.854 Base-Backbone interact. energy: 0.700 local terms energy: -67.758068 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -9.812 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -234.360956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.360956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.555455 (E_RNA) where: Base-Base interactions energy: -172.357 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.164 local terms energy: -62.035340 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -9.550 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -225.240612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.240612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.335115 (E_RNA) where: Base-Base interactions energy: -164.404 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.872 local terms energy: -60.060040 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -9.010 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -289.333311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.333311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.502267 (E_RNA) where: Base-Base interactions energy: -204.011 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.207 local terms energy: -85.283797 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -19.007 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -281.631140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.631140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.915554 (E_RNA) where: Base-Base interactions energy: -200.471 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.733 local terms energy: -80.711346 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -16.378 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -277.441159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.441159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.463800 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -77.556 Base-Backbone interact. energy: 0.461 local terms energy: -84.806799 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -19.849 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: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -281.822026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.941474 (E_RNA) where: Base-Base interactions energy: -199.567 where: short stacking energy: -84.206 Base-Backbone interact. energy: 1.227 local terms energy: -83.601956 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -16.034 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -266.909654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.909654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.209881 (E_RNA) where: Base-Base interactions energy: -186.557 where: short stacking energy: -77.879 Base-Backbone interact. energy: 0.948 local terms energy: -81.600525 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -17.569 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -255.902190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.902190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.013573 (E_RNA) where: Base-Base interactions energy: -184.831 where: short stacking energy: -73.449 Base-Backbone interact. energy: 5.091 local terms energy: -76.273343 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -10.939 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -258.912700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.912700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.080214 (E_RNA) where: Base-Base interactions energy: -179.192 where: short stacking energy: -66.190 Base-Backbone interact. energy: 0.040 local terms energy: -79.927952 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -13.262 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -243.905817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.905817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.017305 (E_RNA) where: Base-Base interactions energy: -173.552 where: short stacking energy: -67.545 Base-Backbone interact. energy: -0.438 local terms energy: -70.027267 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -11.328 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -226.844469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.844469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.123902 (E_RNA) where: Base-Base interactions energy: -170.562 where: short stacking energy: -59.560 Base-Backbone interact. energy: 0.984 local terms energy: -57.546151 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -7.887 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -222.651001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.651001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.740639 (E_RNA) where: Base-Base interactions energy: -163.139 where: short stacking energy: -63.514 Base-Backbone interact. energy: 1.932 local terms energy: -61.533822 where: bonds (distance) C4'-P energy: -8.137 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -8.055 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: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -296.059245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.059245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.059245 (E_RNA) where: Base-Base interactions energy: -211.856 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.880 local terms energy: -83.323718 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -18.768 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -283.747963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.747963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.791307 (E_RNA) where: Base-Base interactions energy: -201.678 where: short stacking energy: -79.539 Base-Backbone interact. energy: -0.036 local terms energy: -82.077203 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -17.292 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: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -273.374095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.374095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.552782 (E_RNA) where: Base-Base interactions energy: -196.670 where: short stacking energy: -84.659 Base-Backbone interact. energy: 0.111 local terms energy: -76.993822 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -17.236 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: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -270.476837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.476837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.725665 (E_RNA) where: Base-Base interactions energy: -186.844 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.317 local terms energy: -83.564011 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -15.858 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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -251.835298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.835298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.192567 (E_RNA) where: Base-Base interactions energy: -177.195 where: short stacking energy: -65.475 Base-Backbone interact. energy: 4.251 local terms energy: -79.248947 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -15.686 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -258.418079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.418079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.701212 (E_RNA) where: Base-Base interactions energy: -188.480 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.592 local terms energy: -69.628708 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -17.747 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -251.321810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.321810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.331669 (E_RNA) where: Base-Base interactions energy: -171.986 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.996 local terms energy: -78.349882 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.010 (S_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: 250 Temperature: 1.250000 Total energy: -259.383704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.383704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.704479 (E_RNA) where: Base-Base interactions energy: -188.829 where: short stacking energy: -78.117 Base-Backbone interact. energy: -0.456 local terms energy: -70.419317 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -16.548 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -231.090044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.090044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.137899 (E_RNA) where: Base-Base interactions energy: -178.452 where: short stacking energy: -65.750 Base-Backbone interact. energy: -0.793 local terms energy: -51.893102 where: bonds (distance) C4'-P energy: -5.925 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -9.391 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -237.840344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.840344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.083124 (E_RNA) where: Base-Base interactions energy: -176.838 where: short stacking energy: -67.222 Base-Backbone interact. energy: -1.114 local terms energy: -60.130739 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -8.042 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -290.020674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.020674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.078157 (E_RNA) where: Base-Base interactions energy: -212.681 where: short stacking energy: -85.920 Base-Backbone interact. energy: -0.188 local terms energy: -77.209349 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -18.585 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -290.805362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.805362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.883312 (E_RNA) where: Base-Base interactions energy: -203.665 where: short stacking energy: -80.889 Base-Backbone interact. energy: -0.664 local terms energy: -86.554869 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -17.854 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: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -280.134314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.134314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.216129 (E_RNA) where: Base-Base interactions energy: -195.082 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.026 local terms energy: -85.108076 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -16.685 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: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -259.960752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.960752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.216817 (E_RNA) where: Base-Base interactions energy: -191.164 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.064 local terms energy: -68.988642 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -12.671 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: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -255.758488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.758488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.921454 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -70.052 Base-Backbone interact. energy: 5.044 local terms energy: -71.881847 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -11.709 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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -241.911166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.911166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.922167 (E_RNA) where: Base-Base interactions energy: -176.860 where: short stacking energy: -67.273 Base-Backbone interact. energy: -0.204 local terms energy: -64.857419 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -11.929 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -254.702108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.702108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.980915 (E_RNA) where: Base-Base interactions energy: -173.444 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.492 local terms energy: -81.045376 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -15.422 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: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -245.380796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.380796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.470692 (E_RNA) where: Base-Base interactions energy: -184.776 where: short stacking energy: -72.218 Base-Backbone interact. energy: -0.233 local terms energy: -60.461239 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -9.064 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -211.156316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.156316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.177184 (E_RNA) where: Base-Base interactions energy: -149.872 where: short stacking energy: -53.455 Base-Backbone interact. energy: 0.071 local terms energy: -65.376152 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 4.021 (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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -228.571796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.571796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.851090 (E_RNA) where: Base-Base interactions energy: -157.417 where: short stacking energy: -58.961 Base-Backbone interact. energy: 1.641 local terms energy: -73.074682 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -8.816 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -290.266010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.266010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.273543 (E_RNA) where: Base-Base interactions energy: -217.041 where: short stacking energy: -89.064 Base-Backbone interact. energy: -0.205 local terms energy: -73.027721 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -15.894 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -280.678002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.678002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.683177 (E_RNA) where: Base-Base interactions energy: -199.205 where: short stacking energy: -75.030 Base-Backbone interact. energy: -0.349 local terms energy: -81.129305 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -16.241 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -274.454634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.454634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.472251 (E_RNA) where: Base-Base interactions energy: -195.751 where: short stacking energy: -71.656 Base-Backbone interact. energy: -0.573 local terms energy: -78.147989 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -15.081 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -265.132945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.132945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.166034 (E_RNA) where: Base-Base interactions energy: -189.467 where: short stacking energy: -76.532 Base-Backbone interact. energy: -0.036 local terms energy: -75.662382 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -15.555 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -257.163945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.163945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.253762 (E_RNA) where: Base-Base interactions energy: -179.166 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.087 local terms energy: -78.001228 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -11.899 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -254.256669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.256669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.375045 (E_RNA) where: Base-Base interactions energy: -183.193 where: short stacking energy: -74.359 Base-Backbone interact. energy: 6.272 local terms energy: -77.453664 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -15.984 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -251.681884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.681884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.094051 (E_RNA) where: Base-Base interactions energy: -178.773 where: short stacking energy: -72.281 Base-Backbone interact. energy: -0.450 local terms energy: -72.871702 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -11.171 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -238.614706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.614706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.726687 (E_RNA) where: Base-Base interactions energy: -169.123 where: short stacking energy: -62.601 Base-Backbone interact. energy: -0.018 local terms energy: -69.585765 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -12.106 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: 252 Temperature: 1.300000 Total energy: -246.748830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.748830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.841031 (E_RNA) where: Base-Base interactions energy: -182.084 where: short stacking energy: -70.878 Base-Backbone interact. energy: 3.489 local terms energy: -68.245950 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -13.799 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -218.478356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.478356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.714305 (E_RNA) where: Base-Base interactions energy: -158.095 where: short stacking energy: -59.561 Base-Backbone interact. energy: -0.472 local terms energy: -60.147308 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -5.520 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -294.672155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.672155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.677156 (E_RNA) where: Base-Base interactions energy: -207.132 where: short stacking energy: -80.533 Base-Backbone interact. energy: -0.060 local terms energy: -87.485120 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -17.194 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -283.073710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.073710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.247871 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.339 local terms energy: -82.775849 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -18.160 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: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -266.450706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.450706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.473047 (E_RNA) where: Base-Base interactions energy: -192.823 where: short stacking energy: -74.105 Base-Backbone interact. energy: 0.229 local terms energy: -73.879352 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -15.162 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: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -274.549822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.549822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.558395 (E_RNA) where: Base-Base interactions energy: -193.137 where: short stacking energy: -76.853 Base-Backbone interact. energy: 0.783 local terms energy: -82.205129 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.009 (S_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: 253 Temperature: 1.100000 Total energy: -260.742829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.742829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.045407 (E_RNA) where: Base-Base interactions energy: -188.066 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.054 local terms energy: -72.924512 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -16.515 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -256.078993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.078993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.122444 (E_RNA) where: Base-Base interactions energy: -190.247 where: short stacking energy: -75.453 Base-Backbone interact. energy: -0.212 local terms energy: -65.663893 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -7.123 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -247.456558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.456558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.804187 (E_RNA) where: Base-Base interactions energy: -176.116 where: short stacking energy: -69.369 Base-Backbone interact. energy: 3.082 local terms energy: -74.769898 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -12.427 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -244.653290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.653290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.978134 (E_RNA) where: Base-Base interactions energy: -176.204 where: short stacking energy: -63.498 Base-Backbone interact. energy: 3.545 local terms energy: -72.319640 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -12.196 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: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -237.148815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.148815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.197744 (E_RNA) where: Base-Base interactions energy: -181.649 where: short stacking energy: -68.175 Base-Backbone interact. energy: -0.016 local terms energy: -55.532723 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -9.569 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.049 (S_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: 253 Temperature: 1.350000 Total energy: -229.790099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.790099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.822844 (E_RNA) where: Base-Base interactions energy: -179.157 where: short stacking energy: -62.660 Base-Backbone interact. energy: -0.801 local terms energy: -49.864281 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -8.557 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -292.281377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.281377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.329249 (E_RNA) where: Base-Base interactions energy: -202.987 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.094 local terms energy: -89.248606 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -17.668 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -284.590378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.590378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.663520 (E_RNA) where: Base-Base interactions energy: -209.130 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.200 local terms energy: -75.333818 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -14.536 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -283.899088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.899088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.056173 (E_RNA) where: Base-Base interactions energy: -200.325 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.062 local terms energy: -83.669119 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -18.950 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: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -271.518656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.518656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.707116 (E_RNA) where: Base-Base interactions energy: -189.833 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.779 local terms energy: -81.095491 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -17.593 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: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -266.389784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.389784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.530387 (E_RNA) where: Base-Base interactions energy: -188.949 where: short stacking energy: -73.787 Base-Backbone interact. energy: -0.393 local terms energy: -77.187850 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -17.638 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: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -255.868721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.868721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.972003 (E_RNA) where: Base-Base interactions energy: -177.992 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.208 local terms energy: -77.772233 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.103 (S_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: 254 Temperature: 1.200000 Total energy: -244.627909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.627909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.733241 (E_RNA) where: Base-Base interactions energy: -178.089 where: short stacking energy: -67.788 Base-Backbone interact. energy: 3.083 local terms energy: -69.727097 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -11.647 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -242.883119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.883119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.988139 (E_RNA) where: Base-Base interactions energy: -176.808 where: short stacking energy: -67.879 Base-Backbone interact. energy: -0.887 local terms energy: -65.293690 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -11.039 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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -247.272585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.391179 (E_RNA) where: Base-Base interactions energy: -178.153 where: short stacking energy: -66.988 Base-Backbone interact. energy: 0.447 local terms energy: -69.684389 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -14.269 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -225.668767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.668767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.838530 (E_RNA) where: Base-Base interactions energy: -169.383 where: short stacking energy: -64.294 Base-Backbone interact. energy: 0.506 local terms energy: -56.962072 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -6.682 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -292.791930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.791930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.819902 (E_RNA) where: Base-Base interactions energy: -200.948 where: short stacking energy: -88.188 Base-Backbone interact. energy: -0.686 local terms energy: -91.185277 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -21.014 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -277.230070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.230070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.306683 (E_RNA) where: Base-Base interactions energy: -197.902 where: short stacking energy: -74.726 Base-Backbone interact. energy: -0.808 local terms energy: -78.596861 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -17.328 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -279.470363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.470363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.546486 (E_RNA) where: Base-Base interactions energy: -198.610 where: short stacking energy: -77.769 Base-Backbone interact. energy: -0.727 local terms energy: -80.209403 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.076 (S_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: 255 Temperature: 1.050000 Total energy: -282.140764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.140764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.376650 (E_RNA) where: Base-Base interactions energy: -198.047 where: short stacking energy: -80.559 Base-Backbone interact. energy: -0.498 local terms energy: -83.831202 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -17.776 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -260.450159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.450159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.588726 (E_RNA) where: Base-Base interactions energy: -182.156 where: short stacking energy: -71.287 Base-Backbone interact. energy: 0.151 local terms energy: -78.583518 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -16.451 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -250.938313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.938313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.958982 (E_RNA) where: Base-Base interactions energy: -176.226 where: short stacking energy: -66.483 Base-Backbone interact. energy: 5.390 local terms energy: -80.122854 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -11.007 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: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -239.419686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.419686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.466413 (E_RNA) where: Base-Base interactions energy: -168.837 where: short stacking energy: -63.337 Base-Backbone interact. energy: -0.153 local terms energy: -70.476846 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -13.304 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: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -248.235323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.235323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.375450 (E_RNA) where: Base-Base interactions energy: -186.223 where: short stacking energy: -75.745 Base-Backbone interact. energy: 0.107 local terms energy: -62.260118 where: bonds (distance) C4'-P energy: -6.041 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -14.901 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -235.083965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.083965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.101730 (E_RNA) where: Base-Base interactions energy: -170.457 where: short stacking energy: -64.340 Base-Backbone interact. energy: 0.441 local terms energy: -65.085986 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -6.506 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: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -213.872951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.872951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.677205 (E_RNA) where: Base-Base interactions energy: -157.563 where: short stacking energy: -58.363 Base-Backbone interact. energy: -1.029 local terms energy: -61.085376 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 5.804 (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: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -289.174854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.174854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.241226 (E_RNA) where: Base-Base interactions energy: -205.344 where: short stacking energy: -90.149 Base-Backbone interact. energy: -0.661 local terms energy: -83.236027 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -20.527 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: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -279.035592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.035592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.217283 (E_RNA) where: Base-Base interactions energy: -194.147 where: short stacking energy: -77.188 Base-Backbone interact. energy: -0.952 local terms energy: -84.118182 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -19.824 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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -280.697333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.697333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.956706 (E_RNA) where: Base-Base interactions energy: -197.294 where: short stacking energy: -84.553 Base-Backbone interact. energy: -1.102 local terms energy: -82.559876 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -20.986 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -283.658689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.658689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.680508 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -75.410 Base-Backbone interact. energy: -0.210 local terms energy: -81.588471 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -15.682 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -272.509932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.509932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.593526 (E_RNA) where: Base-Base interactions energy: -191.814 where: short stacking energy: -75.353 Base-Backbone interact. energy: 0.510 local terms energy: -81.289796 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -13.520 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: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -256.750378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.750378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.815207 (E_RNA) where: Base-Base interactions energy: -188.266 where: short stacking energy: -71.295 Base-Backbone interact. energy: 4.554 local terms energy: -73.102994 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -15.612 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -254.221899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.221899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.336194 (E_RNA) where: Base-Base interactions energy: -184.164 where: short stacking energy: -70.792 Base-Backbone interact. energy: -1.052 local terms energy: -69.120128 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -15.631 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: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -251.049888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.049888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.325909 (E_RNA) where: Base-Base interactions energy: -185.685 where: short stacking energy: -68.565 Base-Backbone interact. energy: -0.909 local terms energy: -64.732000 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -13.714 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -235.606816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.606816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.075723 (E_RNA) where: Base-Base interactions energy: -161.380 where: short stacking energy: -57.789 Base-Backbone interact. energy: -0.685 local terms energy: -74.010171 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -7.389 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -223.046664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.046664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.116916 (E_RNA) where: Base-Base interactions energy: -164.950 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.831 local terms energy: -57.336405 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -4.782 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -289.297812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.297812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.354184 (E_RNA) where: Base-Base interactions energy: -206.831 where: short stacking energy: -89.400 Base-Backbone interact. energy: -0.390 local terms energy: -82.132780 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -20.640 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -286.091805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.091805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.196676 (E_RNA) where: Base-Base interactions energy: -202.074 where: short stacking energy: -85.437 Base-Backbone interact. energy: -0.305 local terms energy: -83.817951 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -19.901 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: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -272.489277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.489277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.521018 (E_RNA) where: Base-Base interactions energy: -187.106 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.401 local terms energy: -85.013972 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -19.064 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -268.342620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.342620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.595089 (E_RNA) where: Base-Base interactions energy: -184.999 where: short stacking energy: -78.884 Base-Backbone interact. energy: 1.053 local terms energy: -84.649555 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -14.610 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: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -268.493928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.493928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.546078 (E_RNA) where: Base-Base interactions energy: -192.446 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.461 local terms energy: -75.638393 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -16.984 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -262.181221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.181221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.209720 (E_RNA) where: Base-Base interactions energy: -184.266 where: short stacking energy: -73.843 Base-Backbone interact. energy: 0.675 local terms energy: -78.618612 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -13.963 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: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -247.670103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.670103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.789106 (E_RNA) where: Base-Base interactions energy: -180.875 where: short stacking energy: -70.255 Base-Backbone interact. energy: 4.757 local terms energy: -71.671091 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -11.450 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -233.724109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.724109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.801441 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -61.844 Base-Backbone interact. energy: 0.112 local terms energy: -64.263903 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -8.357 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: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -251.015808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.015808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.135463 (E_RNA) where: Base-Base interactions energy: -176.147 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.003 local terms energy: -74.985691 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -12.699 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -231.012118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.012118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.123527 (E_RNA) where: Base-Base interactions energy: -162.544 where: short stacking energy: -67.613 Base-Backbone interact. energy: 0.533 local terms energy: -69.112602 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -10.312 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: 258 Temperature: 0.900000 Total energy: -290.108350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.108350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.206250 (E_RNA) where: Base-Base interactions energy: -200.938 where: short stacking energy: -84.823 Base-Backbone interact. energy: 0.006 local terms energy: -89.274592 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -17.781 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -284.793702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.793702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.852137 (E_RNA) where: Base-Base interactions energy: -196.346 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.017 local terms energy: -88.489816 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -21.221 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -280.309191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.309191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.386822 (E_RNA) where: Base-Base interactions energy: -196.066 where: short stacking energy: -80.404 Base-Backbone interact. energy: -0.480 local terms energy: -83.840738 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -18.751 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -269.115325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.115325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.297906 (E_RNA) where: Base-Base interactions energy: -195.016 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.113 local terms energy: -74.168963 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -16.104 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: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -260.398702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.398702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.860459 (E_RNA) where: Base-Base interactions energy: -179.452 where: short stacking energy: -72.719 Base-Backbone interact. energy: -0.268 local terms energy: -81.140501 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -13.986 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: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -261.468128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.468128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.739284 (E_RNA) where: Base-Base interactions energy: -180.376 where: short stacking energy: -69.907 Base-Backbone interact. energy: -0.071 local terms energy: -81.292722 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -14.496 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -241.232557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.232557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.400049 (E_RNA) where: Base-Base interactions energy: -177.061 where: short stacking energy: -65.636 Base-Backbone interact. energy: -0.047 local terms energy: -64.292025 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -11.741 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -235.674598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.674598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.682609 (E_RNA) where: Base-Base interactions energy: -179.043 where: short stacking energy: -65.059 Base-Backbone interact. energy: 4.269 local terms energy: -60.908358 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -6.688 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -227.746382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.746382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.798778 (E_RNA) where: Base-Base interactions energy: -174.055 where: short stacking energy: -59.234 Base-Backbone interact. energy: 1.638 local terms energy: -55.381944 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -8.418 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -7.838 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: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -236.063047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.063047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.155371 (E_RNA) where: Base-Base interactions energy: -168.780 where: short stacking energy: -65.190 Base-Backbone interact. energy: -0.959 local terms energy: -66.416602 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -6.239 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -283.649468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.649468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.683270 (E_RNA) where: Base-Base interactions energy: -198.374 where: short stacking energy: -76.507 Base-Backbone interact. energy: -0.019 local terms energy: -85.290844 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -17.233 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -279.110509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.110509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.160343 (E_RNA) where: Base-Base interactions energy: -195.047 where: short stacking energy: -79.385 Base-Backbone interact. energy: -0.427 local terms energy: -83.686763 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.050 (S_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: 259 Temperature: 1.000000 Total energy: -283.499820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.499820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.597286 (E_RNA) where: Base-Base interactions energy: -200.487 where: short stacking energy: -83.518 Base-Backbone interact. energy: -0.014 local terms energy: -83.096129 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -19.632 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -274.611716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.611716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.701360 (E_RNA) where: Base-Base interactions energy: -195.727 where: short stacking energy: -77.841 Base-Backbone interact. energy: -0.125 local terms energy: -78.850072 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -16.587 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -268.852418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.852418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.887695 (E_RNA) where: Base-Base interactions energy: -185.947 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.562 local terms energy: -82.379336 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -16.693 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -253.033776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.033776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.272469 (E_RNA) where: Base-Base interactions energy: -178.668 where: short stacking energy: -63.502 Base-Backbone interact. energy: 0.577 local terms energy: -75.182148 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -10.420 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: 259 Temperature: 1.200000 Total energy: -254.571486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.571486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.661724 (E_RNA) where: Base-Base interactions energy: -183.213 where: short stacking energy: -71.813 Base-Backbone interact. energy: -0.983 local terms energy: -70.465499 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -14.197 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -242.034891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.034891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.271113 (E_RNA) where: Base-Base interactions energy: -173.732 where: short stacking energy: -64.638 Base-Backbone interact. energy: 6.848 local terms energy: -75.387340 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -13.790 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -236.901581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.901581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.190802 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -61.330 Base-Backbone interact. energy: 1.207 local terms energy: -64.334372 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -11.509 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -235.307676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.307676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.436085 (E_RNA) where: Base-Base interactions energy: -175.892 where: short stacking energy: -66.494 Base-Backbone interact. energy: 1.292 local terms energy: -60.835334 where: bonds (distance) C4'-P energy: -8.914 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -11.119 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -289.333337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.333337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.334313 (E_RNA) where: Base-Base interactions energy: -202.478 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.363 local terms energy: -86.493238 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.001 (S_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: 260 Temperature: 0.950000 Total energy: -273.088379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.088379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.108641 (E_RNA) where: Base-Base interactions energy: -192.996 where: short stacking energy: -78.312 Base-Backbone interact. energy: -0.057 local terms energy: -80.056202 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -17.299 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -283.777401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.777401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.825681 (E_RNA) where: Base-Base interactions energy: -202.832 where: short stacking energy: -83.391 Base-Backbone interact. energy: -0.038 local terms energy: -80.954958 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -16.452 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -278.666945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.666945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.709001 (E_RNA) where: Base-Base interactions energy: -197.116 where: short stacking energy: -81.587 Base-Backbone interact. energy: 2.441 local terms energy: -84.033949 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -17.677 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -269.371441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.371441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.416813 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -75.203 Base-Backbone interact. energy: -0.127 local terms energy: -78.931396 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -15.246 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -253.833359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.833359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.917297 (E_RNA) where: Base-Base interactions energy: -186.390 where: short stacking energy: -69.798 Base-Backbone interact. energy: -1.218 local terms energy: -66.309839 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -12.109 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -258.183822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.183822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.239934 (E_RNA) where: Base-Base interactions energy: -177.635 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.334 local terms energy: -80.271040 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -12.434 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -244.563835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.563835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.606149 (E_RNA) where: Base-Base interactions energy: -175.028 where: short stacking energy: -66.742 Base-Backbone interact. energy: 5.180 local terms energy: -74.757880 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -11.797 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -239.118028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.118028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.244757 (E_RNA) where: Base-Base interactions energy: -177.679 where: short stacking energy: -70.947 Base-Backbone interact. energy: -0.611 local terms energy: -60.954325 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.127 (S_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: 260 Temperature: 1.350000 Total energy: -228.589140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.589140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.028675 (E_RNA) where: Base-Base interactions energy: -157.934 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.813 local terms energy: -70.281409 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -7.125 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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -290.071660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.071660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.076734 (E_RNA) where: Base-Base interactions energy: -197.698 where: short stacking energy: -80.539 Base-Backbone interact. energy: -0.611 local terms energy: -91.767745 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -20.743 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -283.464691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.464691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.569787 (E_RNA) where: Base-Base interactions energy: -206.446 where: short stacking energy: -87.506 Base-Backbone interact. energy: -0.511 local terms energy: -76.613443 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -14.739 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: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -270.950645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.950645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.950645 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -78.619 Base-Backbone interact. energy: -0.243 local terms energy: -81.908531 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -15.377 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -279.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.436934 (E_RNA) where: Base-Base interactions energy: -206.284 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.169 local terms energy: -72.984385 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -16.483 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -270.020048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.020048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.020048 (E_RNA) where: Base-Base interactions energy: -193.740 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.405 local terms energy: -75.875731 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -17.182 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -262.247549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.247549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.320125 (E_RNA) where: Base-Base interactions energy: -191.365 where: short stacking energy: -73.664 Base-Backbone interact. energy: -0.548 local terms energy: -70.407341 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -12.268 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -247.051985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.051985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.271132 (E_RNA) where: Base-Base interactions energy: -176.593 where: short stacking energy: -61.262 Base-Backbone interact. energy: 1.868 local terms energy: -72.546553 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -10.045 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -246.651596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.651596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.907011 (E_RNA) where: Base-Base interactions energy: -181.020 where: short stacking energy: -69.486 Base-Backbone interact. energy: -0.012 local terms energy: -65.874857 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -14.328 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -230.573212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.573212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.107359 (E_RNA) where: Base-Base interactions energy: -171.074 where: short stacking energy: -68.883 Base-Backbone interact. energy: -1.361 local terms energy: -58.672898 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -6.329 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -220.480310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.480310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.387907 (E_RNA) where: Base-Base interactions energy: -159.871 where: short stacking energy: -65.846 Base-Backbone interact. energy: 1.643 local terms energy: -64.160396 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -290.730429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.730429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.769750 (E_RNA) where: Base-Base interactions energy: -203.223 where: short stacking energy: -82.625 Base-Backbone interact. energy: -0.111 local terms energy: -87.435664 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -21.173 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -272.161459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.161459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.184199 (E_RNA) where: Base-Base interactions energy: -192.293 where: short stacking energy: -73.356 Base-Backbone interact. energy: -0.684 local terms energy: -79.207266 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -13.480 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -262.993152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.993152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.169318 (E_RNA) where: Base-Base interactions energy: -184.931 where: short stacking energy: -73.087 Base-Backbone interact. energy: -0.462 local terms energy: -77.776433 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -13.054 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -256.749700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.749700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.118136 (E_RNA) where: Base-Base interactions energy: -180.884 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.260 local terms energy: -75.974259 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -14.375 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -269.946600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.946600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.968617 (E_RNA) where: Base-Base interactions energy: -190.897 where: short stacking energy: -78.470 Base-Backbone interact. energy: -0.052 local terms energy: -79.018695 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -15.476 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -250.907188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.907188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.089862 (E_RNA) where: Base-Base interactions energy: -178.232 where: short stacking energy: -73.146 Base-Backbone interact. energy: 0.136 local terms energy: -72.994347 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -13.238 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -260.435023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.435023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.633165 (E_RNA) where: Base-Base interactions energy: -194.019 where: short stacking energy: -77.890 Base-Backbone interact. energy: -0.739 local terms energy: -65.875204 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -13.218 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -240.108642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.108642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.219727 (E_RNA) where: Base-Base interactions energy: -177.644 where: short stacking energy: -67.470 Base-Backbone interact. energy: -1.400 local terms energy: -61.175418 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -11.730 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -208.672793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.672793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.853908 (E_RNA) where: Base-Base interactions energy: -151.862 where: short stacking energy: -53.688 Base-Backbone interact. energy: -1.415 local terms energy: -59.576386 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -7.180 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 4.181 (S_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: 262 Temperature: 1.350000 Total energy: -231.771960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.771960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.071680 (E_RNA) where: Base-Base interactions energy: -171.370 where: short stacking energy: -66.442 Base-Backbone interact. energy: -1.774 local terms energy: -58.927819 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -9.457 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -292.037073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.037073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.120136 (E_RNA) where: Base-Base interactions energy: -204.352 where: short stacking energy: -91.502 Base-Backbone interact. energy: 1.369 local terms energy: -89.137772 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -17.071 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: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -283.549190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.549190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.554134 (E_RNA) where: Base-Base interactions energy: -205.310 where: short stacking energy: -87.847 Base-Backbone interact. energy: 0.951 local terms energy: -79.195645 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -18.184 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -275.680048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.680048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.680048 (E_RNA) where: Base-Base interactions energy: -186.286 where: short stacking energy: -70.526 Base-Backbone interact. energy: -0.229 local terms energy: -89.165232 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -14.203 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: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -276.065336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.065336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.394247 (E_RNA) where: Base-Base interactions energy: -193.536 where: short stacking energy: -75.755 Base-Backbone interact. energy: 0.682 local terms energy: -83.540926 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -14.217 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -267.872015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.872015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.874804 (E_RNA) where: Base-Base interactions energy: -188.702 where: short stacking energy: -76.745 Base-Backbone interact. energy: 0.438 local terms energy: -79.611440 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.003 (S_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: 263 Temperature: 1.150000 Total energy: -260.733519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.733519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.821400 (E_RNA) where: Base-Base interactions energy: -187.740 where: short stacking energy: -73.190 Base-Backbone interact. energy: -0.020 local terms energy: -73.060562 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -15.376 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -262.212284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.212284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.264603 (E_RNA) where: Base-Base interactions energy: -186.442 where: short stacking energy: -70.270 Base-Backbone interact. energy: -1.314 local terms energy: -74.508771 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -14.791 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -223.598887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.598887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.740346 (E_RNA) where: Base-Base interactions energy: -165.195 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.711 local terms energy: -60.834624 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 3.141 (S_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: 263 Temperature: 1.300000 Total energy: -228.909247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.909247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.363834 (E_RNA) where: Base-Base interactions energy: -158.170 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.045 local terms energy: -71.148989 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -9.621 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -226.931185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.931185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.968887 (E_RNA) where: Base-Base interactions energy: -165.837 where: short stacking energy: -63.277 Base-Backbone interact. energy: 0.020 local terms energy: -61.151653 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -7.079 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -280.780967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.780967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.893058 (E_RNA) where: Base-Base interactions energy: -197.897 where: short stacking energy: -81.628 Base-Backbone interact. energy: -0.079 local terms energy: -82.917683 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -17.021 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -280.607249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.607249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.874548 (E_RNA) where: Base-Base interactions energy: -195.221 where: short stacking energy: -79.280 Base-Backbone interact. energy: 0.283 local terms energy: -85.936721 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -17.856 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -281.323141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.323141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.359576 (E_RNA) where: Base-Base interactions energy: -197.723 where: short stacking energy: -81.946 Base-Backbone interact. energy: 0.363 local terms energy: -83.999168 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -19.420 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -267.510652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.510652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.510652 (E_RNA) where: Base-Base interactions energy: -190.704 where: short stacking energy: -75.295 Base-Backbone interact. energy: 0.448 local terms energy: -77.254306 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -14.357 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -261.513015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.513015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.519352 (E_RNA) where: Base-Base interactions energy: -187.653 where: short stacking energy: -76.253 Base-Backbone interact. energy: -0.241 local terms energy: -73.625249 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.006 (S_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: 264 Temperature: 1.150000 Total energy: -259.812464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.812464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.940027 (E_RNA) where: Base-Base interactions energy: -182.995 where: short stacking energy: -69.793 Base-Backbone interact. energy: -0.299 local terms energy: -76.645722 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -11.172 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: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -241.155662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.155662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.953567 (E_RNA) where: Base-Base interactions energy: -173.635 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.725 local terms energy: -70.593307 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 3.798 (S_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: 264 Temperature: 1.250000 Total energy: -252.715178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.715178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.726242 (E_RNA) where: Base-Base interactions energy: -170.895 where: short stacking energy: -68.762 Base-Backbone interact. energy: -0.008 local terms energy: -81.822677 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -13.928 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -250.820391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.820391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.855580 (E_RNA) where: Base-Base interactions energy: -183.829 where: short stacking energy: -71.470 Base-Backbone interact. energy: -0.214 local terms energy: -66.812209 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -10.582 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -212.198131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.198131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.392058 (E_RNA) where: Base-Base interactions energy: -157.695 where: short stacking energy: -57.532 Base-Backbone interact. energy: -1.125 local terms energy: -53.572593 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -5.944 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: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -278.413820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.413820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.454462 (E_RNA) where: Base-Base interactions energy: -195.537 where: short stacking energy: -72.403 Base-Backbone interact. energy: -0.391 local terms energy: -82.525849 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.041 (S_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: 265 Temperature: 0.950000 Total energy: -281.554366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.554366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.609395 (E_RNA) where: Base-Base interactions energy: -204.406 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.636 local terms energy: -76.567339 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -20.105 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -266.880372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.880372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.160016 (E_RNA) where: Base-Base interactions energy: -185.672 where: short stacking energy: -76.432 Base-Backbone interact. energy: -0.503 local terms energy: -80.985294 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -19.206 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: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -271.577389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.577389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.768956 (E_RNA) where: Base-Base interactions energy: -187.516 where: short stacking energy: -75.250 Base-Backbone interact. energy: 1.033 local terms energy: -85.285879 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -15.101 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: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -258.446437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.446437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.471003 (E_RNA) where: Base-Base interactions energy: -186.407 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.812 local terms energy: -71.251506 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.025 (S_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: 265 Temperature: 1.150000 Total energy: -255.741922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.741922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.799938 (E_RNA) where: Base-Base interactions energy: -178.792 where: short stacking energy: -71.616 Base-Backbone interact. energy: -0.183 local terms energy: -76.825106 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -11.343 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -223.323444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.323444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.509978 (E_RNA) where: Base-Base interactions energy: -155.427 where: short stacking energy: -56.250 Base-Backbone interact. energy: 0.839 local terms energy: -71.922182 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 3.187 (S_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: 265 Temperature: 1.250000 Total energy: -238.751293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.751293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.854581 (E_RNA) where: Base-Base interactions energy: -165.352 where: short stacking energy: -60.410 Base-Backbone interact. energy: 0.795 local terms energy: -74.297484 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.103 (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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -248.771538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.771538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.141927 (E_RNA) where: Base-Base interactions energy: -174.961 where: short stacking energy: -68.415 Base-Backbone interact. energy: -0.070 local terms energy: -74.110874 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -16.627 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -223.818858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.818858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.042629 (E_RNA) where: Base-Base interactions energy: -163.981 where: short stacking energy: -62.712 Base-Backbone interact. energy: 1.970 local terms energy: -62.031569 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -11.748 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: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -290.566985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.566985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.566985 (E_RNA) where: Base-Base interactions energy: -199.731 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.866 local terms energy: -89.969896 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -21.634 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -278.608305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.608305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.611521 (E_RNA) where: Base-Base interactions energy: -201.309 where: short stacking energy: -81.403 Base-Backbone interact. energy: 0.384 local terms energy: -77.687062 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.003 (S_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: 266 Temperature: 1.000000 Total energy: -283.954981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.954981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.007447 (E_RNA) where: Base-Base interactions energy: -198.375 where: short stacking energy: -86.128 Base-Backbone interact. energy: -0.176 local terms energy: -85.456457 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -17.847 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: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -264.148333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.148333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.233246 (E_RNA) where: Base-Base interactions energy: -195.221 where: short stacking energy: -75.313 Base-Backbone interact. energy: -0.538 local terms energy: -68.474656 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -12.770 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -255.606379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.606379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.728239 (E_RNA) where: Base-Base interactions energy: -181.211 where: short stacking energy: -70.568 Base-Backbone interact. energy: 1.173 local terms energy: -75.690205 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -14.039 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: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -251.571068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.571068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.876105 (E_RNA) where: Base-Base interactions energy: -186.057 where: short stacking energy: -78.972 Base-Backbone interact. energy: -0.672 local terms energy: -65.147457 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -11.415 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -241.310263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.310263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.503822 (E_RNA) where: Base-Base interactions energy: -174.972 where: short stacking energy: -64.624 Base-Backbone interact. energy: 1.197 local terms energy: -67.728369 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -11.376 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: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -238.770134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.770134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.831354 (E_RNA) where: Base-Base interactions energy: -173.478 where: short stacking energy: -67.026 Base-Backbone interact. energy: 0.531 local terms energy: -65.883782 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -8.764 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -254.869886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.869886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.915159 (E_RNA) where: Base-Base interactions energy: -185.862 where: short stacking energy: -71.964 Base-Backbone interact. energy: -0.005 local terms energy: -69.047584 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -15.605 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -207.147369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.147369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.239967 (E_RNA) where: Base-Base interactions energy: -156.673 where: short stacking energy: -62.597 Base-Backbone interact. energy: 0.593 local terms energy: -58.159917 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -288.401029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.401029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.718917 (E_RNA) where: Base-Base interactions energy: -207.206 where: short stacking energy: -82.278 Base-Backbone interact. energy: -0.152 local terms energy: -81.361247 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -18.184 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -284.400998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.400998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.411190 (E_RNA) where: Base-Base interactions energy: -200.959 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.135 local terms energy: -83.317194 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.010 (S_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: 267 Temperature: 1.000000 Total energy: -282.327059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.327059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.365126 (E_RNA) where: Base-Base interactions energy: -197.687 where: short stacking energy: -76.771 Base-Backbone interact. energy: -0.810 local terms energy: -83.867834 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -18.874 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -262.499951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.499951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.615840 (E_RNA) where: Base-Base interactions energy: -180.265 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.787 local terms energy: -81.563775 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -15.408 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -272.464942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.464942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.464942 (E_RNA) where: Base-Base interactions energy: -188.935 where: short stacking energy: -77.627 Base-Backbone interact. energy: -0.739 local terms energy: -82.790527 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -17.461 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -252.237407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.237407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.996118 (E_RNA) where: Base-Base interactions energy: -177.304 where: short stacking energy: -72.943 Base-Backbone interact. energy: -0.275 local terms energy: -75.416887 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -13.390 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -250.707299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.707299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.732666 (E_RNA) where: Base-Base interactions energy: -178.398 where: short stacking energy: -66.459 Base-Backbone interact. energy: -0.595 local terms energy: -71.740012 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.025 (S_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: 267 Temperature: 1.250000 Total energy: -249.354145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.354145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449998 (E_RNA) where: Base-Base interactions energy: -180.497 where: short stacking energy: -76.326 Base-Backbone interact. energy: -0.222 local terms energy: -68.731137 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -14.957 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: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -220.027167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.027167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.703866 (E_RNA) where: Base-Base interactions energy: -162.814 where: short stacking energy: -63.422 Base-Backbone interact. energy: -0.439 local terms energy: -63.450551 where: bonds (distance) C4'-P energy: -7.758 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 6.677 (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: 267 Temperature: 1.350000 Total energy: -212.067198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.067198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.540279 (E_RNA) where: Base-Base interactions energy: -157.685 where: short stacking energy: -57.389 Base-Backbone interact. energy: 2.892 local terms energy: -63.746886 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 6.473 (S_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: 268 Temperature: 0.900000 Total energy: -296.473622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.473622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.492151 (E_RNA) where: Base-Base interactions energy: -204.353 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.393 local terms energy: -91.746370 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -21.400 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: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -275.911082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.911082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.943342 (E_RNA) where: Base-Base interactions energy: -197.352 where: short stacking energy: -83.742 Base-Backbone interact. energy: 0.120 local terms energy: -78.711512 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -17.054 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: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -280.652640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.652640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.798861 (E_RNA) where: Base-Base interactions energy: -195.273 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.269 local terms energy: -85.256616 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -18.523 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -275.287940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.287940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.549664 (E_RNA) where: Base-Base interactions energy: -188.213 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.093 local terms energy: -87.243618 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -17.894 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -245.125366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.125366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.287652 (E_RNA) where: Base-Base interactions energy: -174.887 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.145 local terms energy: -70.255506 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -4.245 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -266.696859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.696859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.759785 (E_RNA) where: Base-Base interactions energy: -192.722 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.395 local terms energy: -73.642440 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -19.171 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: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -250.889670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.889670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.001071 (E_RNA) where: Base-Base interactions energy: -175.871 where: short stacking energy: -65.415 Base-Backbone interact. energy: -0.145 local terms energy: -74.984795 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -8.614 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -245.492024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.492024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.637857 (E_RNA) where: Base-Base interactions energy: -179.317 where: short stacking energy: -64.849 Base-Backbone interact. energy: -0.536 local terms energy: -65.784240 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -13.077 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -210.850910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.850910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.736150 (E_RNA) where: Base-Base interactions energy: -161.283 where: short stacking energy: -60.437 Base-Backbone interact. energy: 2.068 local terms energy: -55.521998 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 3.885 (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: 268 Temperature: 1.350000 Total energy: -217.793230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.793230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.273857 (E_RNA) where: Base-Base interactions energy: -149.070 where: short stacking energy: -55.502 Base-Backbone interact. energy: -0.849 local terms energy: -70.354022 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 2.481 (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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -300.236766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.236766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.268838 (E_RNA) where: Base-Base interactions energy: -213.121 where: short stacking energy: -88.278 Base-Backbone interact. energy: -1.325 local terms energy: -85.822320 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -18.944 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: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -291.374662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.374662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.376591 (E_RNA) where: Base-Base interactions energy: -204.869 where: short stacking energy: -83.092 Base-Backbone interact. energy: -0.155 local terms energy: -86.352983 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.002 (S_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: 269 Temperature: 1.000000 Total energy: -284.695827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.695827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.759318 (E_RNA) where: Base-Base interactions energy: -200.720 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.269 local terms energy: -83.770546 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -17.468 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -271.865977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.865977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.929326 (E_RNA) where: Base-Base interactions energy: -200.230 where: short stacking energy: -82.080 Base-Backbone interact. energy: 0.173 local terms energy: -71.871715 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -18.099 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: 269 Temperature: 1.100000 Total energy: -253.821136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.821136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.834744 (E_RNA) where: Base-Base interactions energy: -180.911 where: short stacking energy: -68.727 Base-Backbone interact. energy: 1.658 local terms energy: -74.581403 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.014 (S_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: 269 Temperature: 1.150000 Total energy: -249.705865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.705865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.816130 (E_RNA) where: Base-Base interactions energy: -177.975 where: short stacking energy: -69.231 Base-Backbone interact. energy: -0.366 local terms energy: -71.475477 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -8.872 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -248.106960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.106960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.165856 (E_RNA) where: Base-Base interactions energy: -172.110 where: short stacking energy: -62.517 Base-Backbone interact. energy: 0.404 local terms energy: -76.460009 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -14.276 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -250.979548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.979548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.184412 (E_RNA) where: Base-Base interactions energy: -174.844 where: short stacking energy: -70.088 Base-Backbone interact. energy: -0.325 local terms energy: -76.014998 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -15.261 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: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -219.878871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.878871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.367973 (E_RNA) where: Base-Base interactions energy: -152.337 where: short stacking energy: -57.352 Base-Backbone interact. energy: -0.080 local terms energy: -73.950861 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 6.489 (S_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: 269 Temperature: 1.350000 Total energy: -222.898008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.898008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.898008 (E_RNA) where: Base-Base interactions energy: -162.956 where: short stacking energy: -63.149 Base-Backbone interact. energy: -1.062 local terms energy: -58.879996 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -4.844 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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -291.621495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.621495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.794859 (E_RNA) where: Base-Base interactions energy: -201.241 where: short stacking energy: -80.616 Base-Backbone interact. energy: -0.360 local terms energy: -90.193190 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -21.513 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -285.642787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.642787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.013636 (E_RNA) where: Base-Base interactions energy: -204.780 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.245 local terms energy: -80.988533 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -20.494 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: 270 Temperature: 1.000000 Total energy: -272.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.090531 (E_RNA) where: Base-Base interactions energy: -194.962 where: short stacking energy: -78.278 Base-Backbone interact. energy: -0.658 local terms energy: -76.470642 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -16.661 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -279.433525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.433525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.447512 (E_RNA) where: Base-Base interactions energy: -198.280 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.987 local terms energy: -80.179636 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.014 (S_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: 270 Temperature: 1.100000 Total energy: -261.571205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.571205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.701478 (E_RNA) where: Base-Base interactions energy: -190.098 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.332 local terms energy: -71.271042 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -13.463 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -253.071896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.071896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.118764 (E_RNA) where: Base-Base interactions energy: -179.363 where: short stacking energy: -73.250 Base-Backbone interact. energy: -0.553 local terms energy: -73.202788 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -11.823 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -252.733415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.863963 (E_RNA) where: Base-Base interactions energy: -173.663 where: short stacking energy: -72.783 Base-Backbone interact. energy: -0.243 local terms energy: -78.957486 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -14.838 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: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -235.482589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.482589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.683140 (E_RNA) where: Base-Base interactions energy: -163.419 where: short stacking energy: -60.943 Base-Backbone interact. energy: -0.289 local terms energy: -71.975069 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -5.713 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: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -230.955476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.955476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.029294 (E_RNA) where: Base-Base interactions energy: -173.308 where: short stacking energy: -66.376 Base-Backbone interact. energy: -0.338 local terms energy: -57.382757 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -9.199 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -205.934451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.934451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.194046 (E_RNA) where: Base-Base interactions energy: -152.342 where: short stacking energy: -55.761 Base-Backbone interact. energy: -0.932 local terms energy: -60.920786 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 8.260 (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: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -295.313216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.313216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.318881 (E_RNA) where: Base-Base interactions energy: -209.277 where: short stacking energy: -87.081 Base-Backbone interact. energy: -0.415 local terms energy: -85.627662 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.006 (S_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: 271 Temperature: 0.950000 Total energy: -282.668060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.668060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.762422 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -80.358 Base-Backbone interact. energy: -0.221 local terms energy: -87.083495 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.094 (S_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: 271 Temperature: 1.000000 Total energy: -280.758269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.758269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.875908 (E_RNA) where: Base-Base interactions energy: -190.494 where: short stacking energy: -75.089 Base-Backbone interact. energy: 0.301 local terms energy: -90.683447 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -21.272 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -273.575030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.575030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.636394 (E_RNA) where: Base-Base interactions energy: -190.361 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.432 local terms energy: -82.843680 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -15.746 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -272.877268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.877268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.974798 (E_RNA) where: Base-Base interactions energy: -193.120 where: short stacking energy: -81.127 Base-Backbone interact. energy: -0.086 local terms energy: -79.768126 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -22.828 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: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -271.562088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.562088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.840891 (E_RNA) where: Base-Base interactions energy: -184.234 where: short stacking energy: -75.167 Base-Backbone interact. energy: -0.103 local terms energy: -87.503515 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -17.018 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -243.382970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.382970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.569487 (E_RNA) where: Base-Base interactions energy: -175.552 where: short stacking energy: -69.773 Base-Backbone interact. energy: 0.030 local terms energy: -68.046514 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -9.509 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -235.417246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.417246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.588097 (E_RNA) where: Base-Base interactions energy: -176.946 where: short stacking energy: -67.474 Base-Backbone interact. energy: -1.997 local terms energy: -56.645902 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -10.255 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -243.026719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.026719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.087223 (E_RNA) where: Base-Base interactions energy: -177.947 where: short stacking energy: -66.255 Base-Backbone interact. energy: -0.324 local terms energy: -64.815691 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -7.818 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -236.055878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.055878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.927989 (E_RNA) where: Base-Base interactions energy: -169.148 where: short stacking energy: -64.346 Base-Backbone interact. energy: 1.094 local terms energy: -71.874542 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 3.872 (S_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: 272 Temperature: 0.900000 Total energy: -285.531126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.531126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.583867 (E_RNA) where: Base-Base interactions energy: -198.642 where: short stacking energy: -81.754 Base-Backbone interact. energy: -1.469 local terms energy: -85.472378 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -16.487 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: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -295.263017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.263017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.335014 (E_RNA) where: Base-Base interactions energy: -213.519 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.654 local terms energy: -81.161171 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -19.263 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -273.662862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.662862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731050 (E_RNA) where: Base-Base interactions energy: -193.459 where: short stacking energy: -77.281 Base-Backbone interact. energy: 0.855 local terms energy: -81.127281 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -15.988 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: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -279.374104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.374104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.553197 (E_RNA) where: Base-Base interactions energy: -194.229 where: short stacking energy: -83.947 Base-Backbone interact. energy: -0.332 local terms energy: -84.991828 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -18.992 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -262.970515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.970515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.128105 (E_RNA) where: Base-Base interactions energy: -179.046 where: short stacking energy: -67.865 Base-Backbone interact. energy: -1.160 local terms energy: -82.921332 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -17.238 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -250.014559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.014559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.087991 (E_RNA) where: Base-Base interactions energy: -177.463 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.211 local terms energy: -72.414075 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -8.941 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -250.725033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.725033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.802698 (E_RNA) where: Base-Base interactions energy: -187.523 where: short stacking energy: -66.567 Base-Backbone interact. energy: -0.459 local terms energy: -62.820894 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -9.855 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -238.571555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.571555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.645007 (E_RNA) where: Base-Base interactions energy: -176.666 where: short stacking energy: -63.159 Base-Backbone interact. energy: 2.242 local terms energy: -64.221401 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -10.335 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -244.476525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.476525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.990089 (E_RNA) where: Base-Base interactions energy: -168.391 where: short stacking energy: -68.079 Base-Backbone interact. energy: 0.202 local terms energy: -76.801225 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -18.535 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -216.310430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.310430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.996339 (E_RNA) where: Base-Base interactions energy: -154.730 where: short stacking energy: -57.097 Base-Backbone interact. energy: -0.306 local terms energy: -64.960851 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 3.686 (S_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: 273 Temperature: 0.900000 Total energy: -294.539695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.539695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.558415 (E_RNA) where: Base-Base interactions energy: -207.374 where: short stacking energy: -83.709 Base-Backbone interact. energy: -0.981 local terms energy: -86.202936 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -19.400 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: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -287.293840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.293840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.297602 (E_RNA) where: Base-Base interactions energy: -204.249 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.381 local terms energy: -82.667850 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -15.284 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -281.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.026356 (E_RNA) where: Base-Base interactions energy: -202.257 where: short stacking energy: -84.073 Base-Backbone interact. energy: -0.142 local terms energy: -78.626959 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -17.036 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: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -261.338003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.338003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.381648 (E_RNA) where: Base-Base interactions energy: -181.114 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.152 local terms energy: -80.116564 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.044 (S_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: 273 Temperature: 1.100000 Total energy: -269.963051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.963051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.103597 (E_RNA) where: Base-Base interactions energy: -188.937 where: short stacking energy: -78.250 Base-Backbone interact. energy: 3.694 local terms energy: -84.860252 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -18.321 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: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -261.946679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.946679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.946679 (E_RNA) where: Base-Base interactions energy: -192.144 where: short stacking energy: -74.326 Base-Backbone interact. energy: -0.141 local terms energy: -69.661962 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -14.917 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: 273 Temperature: 1.200000 Total energy: -244.696558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.696558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.700592 (E_RNA) where: Base-Base interactions energy: -170.087 where: short stacking energy: -63.534 Base-Backbone interact. energy: 2.282 local terms energy: -76.895605 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -7.203 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: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -255.631814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.631814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.690063 (E_RNA) where: Base-Base interactions energy: -175.708 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.237 local terms energy: -79.744524 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -12.713 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -229.422498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.422498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.424170 (E_RNA) where: Base-Base interactions energy: -169.481 where: short stacking energy: -64.876 Base-Backbone interact. energy: -1.245 local terms energy: -58.698435 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.002 (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: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -202.872430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.872430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.492861 (E_RNA) where: Base-Base interactions energy: -148.349 where: short stacking energy: -54.922 Base-Backbone interact. energy: -0.248 local terms energy: -56.895275 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 2.620 (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: 274 Temperature: 0.900000 Total energy: -291.301749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.301749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.458424 (E_RNA) where: Base-Base interactions energy: -198.911 where: short stacking energy: -80.900 Base-Backbone interact. energy: 0.570 local terms energy: -93.117868 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -21.538 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: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -282.601718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.601718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.622191 (E_RNA) where: Base-Base interactions energy: -200.900 where: short stacking energy: -77.958 Base-Backbone interact. energy: -0.441 local terms energy: -81.281026 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -17.230 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: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -287.197369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.197369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.217428 (E_RNA) where: Base-Base interactions energy: -194.714 where: short stacking energy: -78.920 Base-Backbone interact. energy: -0.960 local terms energy: -91.543475 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -20.054 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: 274 Temperature: 1.050000 Total energy: -263.588866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.588866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.590182 (E_RNA) where: Base-Base interactions energy: -183.040 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.552 local terms energy: -79.998247 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.001 (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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -264.765776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.765776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.052129 (E_RNA) where: Base-Base interactions energy: -186.413 where: short stacking energy: -74.192 Base-Backbone interact. energy: 0.261 local terms energy: -78.899938 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -10.402 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -271.290373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.290373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.382663 (E_RNA) where: Base-Base interactions energy: -189.811 where: short stacking energy: -79.692 Base-Backbone interact. energy: -0.779 local terms energy: -80.792969 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -18.806 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -248.539695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.539695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.561603 (E_RNA) where: Base-Base interactions energy: -173.779 where: short stacking energy: -68.034 Base-Backbone interact. energy: -0.855 local terms energy: -73.928202 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -14.092 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -239.572550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.572550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.663795 (E_RNA) where: Base-Base interactions energy: -176.085 where: short stacking energy: -72.384 Base-Backbone interact. energy: 2.426 local terms energy: -66.004723 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -10.523 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -231.372302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.372302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.600540 (E_RNA) where: Base-Base interactions energy: -168.031 where: short stacking energy: -64.863 Base-Backbone interact. energy: -0.876 local terms energy: -62.693694 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -9.116 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -225.727041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.727041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.753582 (E_RNA) where: Base-Base interactions energy: -168.788 where: short stacking energy: -61.606 Base-Backbone interact. energy: 0.233 local terms energy: -57.198493 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.027 (S_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: 275 Temperature: 0.900000 Total energy: -285.469548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.469548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.566504 (E_RNA) where: Base-Base interactions energy: -204.181 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.087 local terms energy: -81.298364 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -16.705 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -277.783141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.783141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.994900 (E_RNA) where: Base-Base interactions energy: -191.105 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.079 local terms energy: -86.811028 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -19.410 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: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -276.796142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.796142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.838618 (E_RNA) where: Base-Base interactions energy: -196.659 where: short stacking energy: -75.175 Base-Backbone interact. energy: -1.058 local terms energy: -79.122363 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -17.993 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -280.774075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.774075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.852853 (E_RNA) where: Base-Base interactions energy: -197.357 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.176 local terms energy: -83.320303 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -16.563 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -263.749505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.749505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.774732 (E_RNA) where: Base-Base interactions energy: -187.611 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.356 local terms energy: -75.807778 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.025 (S_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: 275 Temperature: 1.150000 Total energy: -257.890015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.890015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.890015 (E_RNA) where: Base-Base interactions energy: -194.611 where: short stacking energy: -77.817 Base-Backbone interact. energy: -0.159 local terms energy: -63.119377 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -14.798 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -253.968574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.968574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.001527 (E_RNA) where: Base-Base interactions energy: -175.356 where: short stacking energy: -65.415 Base-Backbone interact. energy: -0.257 local terms energy: -78.388212 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -11.471 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: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -240.568009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.568009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.692110 (E_RNA) where: Base-Base interactions energy: -174.457 where: short stacking energy: -74.243 Base-Backbone interact. energy: -1.040 local terms energy: -65.194880 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -12.699 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -238.884929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.884929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.938921 (E_RNA) where: Base-Base interactions energy: -175.601 where: short stacking energy: -67.909 Base-Backbone interact. energy: 5.672 local terms energy: -69.009829 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -9.068 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -236.102981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.102981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.107315 (E_RNA) where: Base-Base interactions energy: -173.584 where: short stacking energy: -60.706 Base-Backbone interact. energy: 0.521 local terms energy: -63.044000 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -9.594 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -13.072 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -294.203545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.203545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.216450 (E_RNA) where: Base-Base interactions energy: -209.525 where: short stacking energy: -89.258 Base-Backbone interact. energy: -0.002 local terms energy: -84.689078 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -19.179 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -286.390473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.390473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.390473 (E_RNA) where: Base-Base interactions energy: -200.871 where: short stacking energy: -81.343 Base-Backbone interact. energy: -0.183 local terms energy: -85.336294 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -20.108 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -276.064294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.064294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.098891 (E_RNA) where: Base-Base interactions energy: -188.444 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.400 local terms energy: -87.254502 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -16.016 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -271.017353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.017353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.352001 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.022 local terms energy: -86.705705 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -19.063 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -268.750402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.750402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.894474 (E_RNA) where: Base-Base interactions energy: -197.009 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.717 local terms energy: -71.168660 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -18.773 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -262.860221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.860221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.220581 (E_RNA) where: Base-Base interactions energy: -187.410 where: short stacking energy: -74.676 Base-Backbone interact. energy: 0.227 local terms energy: -76.038186 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -17.225 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -230.026252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.026252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.339917 (E_RNA) where: Base-Base interactions energy: -164.955 where: short stacking energy: -64.825 Base-Backbone interact. energy: -0.600 local terms energy: -64.784524 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -7.589 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: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -251.923513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.923513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.269496 (E_RNA) where: Base-Base interactions energy: -170.154 where: short stacking energy: -67.782 Base-Backbone interact. energy: -1.196 local terms energy: -80.918982 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -17.463 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -221.303043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.303043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.530618 (E_RNA) where: Base-Base interactions energy: -168.336 where: short stacking energy: -65.979 Base-Backbone interact. energy: 0.815 local terms energy: -54.009353 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -6.117 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -218.152185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.152185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.186523 (E_RNA) where: Base-Base interactions energy: -160.989 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.995 local terms energy: -56.202526 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -5.808 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -293.867113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.867113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.927185 (E_RNA) where: Base-Base interactions energy: -201.541 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.756 local terms energy: -91.629633 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -20.634 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: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -279.745810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.745810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.073884 (E_RNA) where: Base-Base interactions energy: -196.896 where: short stacking energy: -78.452 Base-Backbone interact. energy: -0.701 local terms energy: -82.476542 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -16.448 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -282.046349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.046349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.048981 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.139 local terms energy: -84.573634 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.003 (S_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: 277 Temperature: 1.050000 Total energy: -273.800987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.800987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.344977 (E_RNA) where: Base-Base interactions energy: -192.737 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.221 local terms energy: -81.386999 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -15.672 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -270.594092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.594092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.662644 (E_RNA) where: Base-Base interactions energy: -194.395 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.787 local terms energy: -75.480877 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -12.136 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -249.282874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.282874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.371336 (E_RNA) where: Base-Base interactions energy: -181.850 where: short stacking energy: -72.419 Base-Backbone interact. energy: -0.360 local terms energy: -67.161335 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -11.987 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: 277 Temperature: 1.200000 Total energy: -259.832326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.832326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.954735 (E_RNA) where: Base-Base interactions energy: -186.070 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.471 local terms energy: -73.414436 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -12.401 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: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -248.926909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.926909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.983766 (E_RNA) where: Base-Base interactions energy: -184.552 where: short stacking energy: -72.951 Base-Backbone interact. energy: -0.103 local terms energy: -64.328397 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -12.948 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -235.406583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.406583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.422478 (E_RNA) where: Base-Base interactions energy: -168.825 where: short stacking energy: -64.866 Base-Backbone interact. energy: -1.265 local terms energy: -65.333109 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.016 (S_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: 277 Temperature: 1.350000 Total energy: -232.430415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.430415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.545061 (E_RNA) where: Base-Base interactions energy: -168.235 where: short stacking energy: -60.749 Base-Backbone interact. energy: 1.017 local terms energy: -65.327499 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -9.491 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -295.116634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.116634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.125241 (E_RNA) where: Base-Base interactions energy: -211.267 where: short stacking energy: -87.496 Base-Backbone interact. energy: -0.684 local terms energy: -83.173479 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.009 (S_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: -279.298046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.298046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.415150 (E_RNA) where: Base-Base interactions energy: -191.906 where: short stacking energy: -75.927 Base-Backbone interact. energy: -0.161 local terms energy: -87.347470 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -16.468 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: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -271.675342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.675342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.042692 (E_RNA) where: Base-Base interactions energy: -193.864 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.720 local terms energy: -77.458386 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -18.187 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -272.256507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.256507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.342247 (E_RNA) where: Base-Base interactions energy: -188.930 where: short stacking energy: -75.113 Base-Backbone interact. energy: -1.204 local terms energy: -82.207978 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -18.118 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -275.301929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.301929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.505143 (E_RNA) where: Base-Base interactions energy: -190.640 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.352 local terms energy: -84.513339 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -18.245 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -246.425672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.425672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.586705 (E_RNA) where: Base-Base interactions energy: -172.677 where: short stacking energy: -71.799 Base-Backbone interact. energy: -1.521 local terms energy: -72.388267 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -12.658 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -253.419971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.419971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.419971 (E_RNA) where: Base-Base interactions energy: -182.894 where: short stacking energy: -71.457 Base-Backbone interact. energy: 0.432 local terms energy: -70.957837 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -13.253 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -258.154174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.154174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.407035 (E_RNA) where: Base-Base interactions energy: -182.160 where: short stacking energy: -71.527 Base-Backbone interact. energy: -0.107 local terms energy: -76.140102 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -16.875 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -243.501398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.501398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.730370 (E_RNA) where: Base-Base interactions energy: -182.050 where: short stacking energy: -69.000 Base-Backbone interact. energy: -1.031 local terms energy: -60.650063 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -2.271 tors. eta vs tors. theta energy: -9.646 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: 278 Temperature: 1.350000 Total energy: -235.460078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.460078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.554831 (E_RNA) where: Base-Base interactions energy: -167.868 where: short stacking energy: -63.570 Base-Backbone interact. energy: 0.352 local terms energy: -68.038917 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -11.809 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -289.276246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.276246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.355345 (E_RNA) where: Base-Base interactions energy: -204.195 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.103 local terms energy: -85.057318 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -16.362 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -290.088306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.088306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.088306 (E_RNA) where: Base-Base interactions energy: -206.040 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.226 local terms energy: -83.821508 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -18.504 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: 279 Temperature: 1.000000 Total energy: -280.385156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.385156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503073 (E_RNA) where: Base-Base interactions energy: -192.540 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.058 local terms energy: -87.904967 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -16.226 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -272.363262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.363262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.393788 (E_RNA) where: Base-Base interactions energy: -190.033 where: short stacking energy: -75.746 Base-Backbone interact. energy: -0.041 local terms energy: -82.320086 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -16.439 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -266.635286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.635286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.344500 (E_RNA) where: Base-Base interactions energy: -192.509 where: short stacking energy: -78.462 Base-Backbone interact. energy: -0.411 local terms energy: -74.424069 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -14.481 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -249.756626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.756626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.811592 (E_RNA) where: Base-Base interactions energy: -180.912 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.758 local terms energy: -68.141012 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -15.019 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -243.682900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.682900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.772175 (E_RNA) where: Base-Base interactions energy: -179.020 where: short stacking energy: -74.226 Base-Backbone interact. energy: -0.440 local terms energy: -64.311928 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -12.649 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: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -232.500873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.500873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.573846 (E_RNA) where: Base-Base interactions energy: -168.903 where: short stacking energy: -62.316 Base-Backbone interact. energy: 3.147 local terms energy: -66.817218 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -11.750 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -239.816231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.816231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.904517 (E_RNA) where: Base-Base interactions energy: -177.357 where: short stacking energy: -71.480 Base-Backbone interact. energy: -0.233 local terms energy: -62.315189 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -11.915 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: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -232.416308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.416308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.593678 (E_RNA) where: Base-Base interactions energy: -173.334 where: short stacking energy: -65.541 Base-Backbone interact. energy: 0.388 local terms energy: -59.647677 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -6.921 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -294.286436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.286436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.382145 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.242 local terms energy: -90.910032 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -19.778 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -281.134125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.134125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.134125 (E_RNA) where: Base-Base interactions energy: -201.264 where: short stacking energy: -82.268 Base-Backbone interact. energy: 0.503 local terms energy: -80.372882 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -16.943 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -276.543581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.543581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.560332 (E_RNA) where: Base-Base interactions energy: -195.034 where: short stacking energy: -76.325 Base-Backbone interact. energy: 0.437 local terms energy: -81.963259 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -17.301 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: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -265.694477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.694477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.760400 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -72.171 Base-Backbone interact. energy: -0.082 local terms energy: -80.452152 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -12.825 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -268.312377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.312377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.347735 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -79.278 Base-Backbone interact. energy: -0.116 local terms energy: -72.178649 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -12.108 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -256.781417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.781417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.790011 (E_RNA) where: Base-Base interactions energy: -187.337 where: short stacking energy: -68.771 Base-Backbone interact. energy: 0.280 local terms energy: -69.732562 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.009 (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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -254.676488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.676488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.938524 (E_RNA) where: Base-Base interactions energy: -182.000 where: short stacking energy: -73.531 Base-Backbone interact. energy: 5.018 local terms energy: -77.956300 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -11.104 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -234.852967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.852967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.114251 (E_RNA) where: Base-Base interactions energy: -170.382 where: short stacking energy: -74.794 Base-Backbone interact. energy: -1.218 local terms energy: -63.514278 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -13.479 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -239.971898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.971898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.019816 (E_RNA) where: Base-Base interactions energy: -174.025 where: short stacking energy: -62.676 Base-Backbone interact. energy: -0.446 local terms energy: -65.548140 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -7.966 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -242.402250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.402250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.569684 (E_RNA) where: Base-Base interactions energy: -171.195 where: short stacking energy: -64.760 Base-Backbone interact. energy: -0.362 local terms energy: -71.012379 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -10.994 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -286.741004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.741004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.908556 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.777 local terms energy: -82.010979 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -20.096 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -290.595938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.595938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.636465 (E_RNA) where: Base-Base interactions energy: -212.074 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.268 local terms energy: -78.294226 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.041 (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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -278.111891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.111891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.260085 (E_RNA) where: Base-Base interactions energy: -196.420 where: short stacking energy: -77.570 Base-Backbone interact. energy: -0.418 local terms energy: -81.422578 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -16.418 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -276.384505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.384505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.626671 (E_RNA) where: Base-Base interactions energy: -197.523 where: short stacking energy: -76.279 Base-Backbone interact. energy: -0.133 local terms energy: -78.971108 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -16.198 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -269.245688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.245688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.319492 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -83.800 Base-Backbone interact. energy: -0.495 local terms energy: -73.813505 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -18.196 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -259.731696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.731696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734890 (E_RNA) where: Base-Base interactions energy: -189.322 where: short stacking energy: -69.346 Base-Backbone interact. energy: 1.942 local terms energy: -72.355419 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.003 (S_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: -250.870720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.870720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.066416 (E_RNA) where: Base-Base interactions energy: -178.994 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.629 local terms energy: -71.443231 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -14.948 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: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -236.969304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.969304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.038770 (E_RNA) where: Base-Base interactions energy: -169.892 where: short stacking energy: -65.780 Base-Backbone interact. energy: 0.596 local terms energy: -67.743605 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -8.797 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -232.535818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.535818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.838084 (E_RNA) where: Base-Base interactions energy: -175.303 where: short stacking energy: -66.030 Base-Backbone interact. energy: -0.509 local terms energy: -57.026547 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -7.998 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -233.345915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.345915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.535786 (E_RNA) where: Base-Base interactions energy: -171.855 where: short stacking energy: -68.331 Base-Backbone interact. energy: 0.785 local terms energy: -62.466258 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -8.219 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -9.486 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -288.492390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.492390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.521004 (E_RNA) where: Base-Base interactions energy: -205.344 where: short stacking energy: -84.520 Base-Backbone interact. energy: 0.569 local terms energy: -83.746569 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -19.257 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -289.045762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.045762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.126660 (E_RNA) where: Base-Base interactions energy: -216.727 where: short stacking energy: -88.486 Base-Backbone interact. energy: -0.165 local terms energy: -72.234773 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -15.273 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -284.987203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.987203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.073868 (E_RNA) where: Base-Base interactions energy: -210.650 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.417 local terms energy: -74.006868 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -11.888 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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -269.087825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.087825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.273653 (E_RNA) where: Base-Base interactions energy: -187.106 where: short stacking energy: -77.646 Base-Backbone interact. energy: -0.047 local terms energy: -82.120130 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -18.972 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: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -249.501280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.501280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.505893 (E_RNA) where: Base-Base interactions energy: -176.965 where: short stacking energy: -69.199 Base-Backbone interact. energy: 3.598 local terms energy: -76.139030 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -12.418 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -260.009306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.009306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.157242 (E_RNA) where: Base-Base interactions energy: -185.650 where: short stacking energy: -74.109 Base-Backbone interact. energy: -0.116 local terms energy: -74.391642 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -10.779 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -251.606254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.606254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.659518 (E_RNA) where: Base-Base interactions energy: -179.722 where: short stacking energy: -66.921 Base-Backbone interact. energy: -0.563 local terms energy: -71.374270 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -14.028 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -233.687689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.687689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.877138 (E_RNA) where: Base-Base interactions energy: -170.899 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.501 local terms energy: -62.476871 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -7.849 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -242.857482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.857482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.220142 (E_RNA) where: Base-Base interactions energy: -173.453 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.581 local terms energy: -69.186501 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -10.944 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -230.459635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.459635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.156408 (E_RNA) where: Base-Base interactions energy: -164.929 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.288 local terms energy: -65.939287 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -4.429 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -300.775737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.775737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.786471 (E_RNA) where: Base-Base interactions energy: -209.644 where: short stacking energy: -91.921 Base-Backbone interact. energy: -0.361 local terms energy: -90.781999 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -21.474 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: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -280.421421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.421421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.604709 (E_RNA) where: Base-Base interactions energy: -198.685 where: short stacking energy: -83.060 Base-Backbone interact. energy: -0.795 local terms energy: -81.124845 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -17.575 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -280.809387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.809387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.130307 (E_RNA) where: Base-Base interactions energy: -189.868 where: short stacking energy: -80.180 Base-Backbone interact. energy: -1.114 local terms energy: -90.147828 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -21.369 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -256.816107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.816107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.897011 (E_RNA) where: Base-Base interactions energy: -184.083 where: short stacking energy: -72.427 Base-Backbone interact. energy: 3.987 local terms energy: -76.801121 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -12.979 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -264.331349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.331349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.425590 (E_RNA) where: Base-Base interactions energy: -188.880 where: short stacking energy: -72.146 Base-Backbone interact. energy: -0.895 local terms energy: -74.650014 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.094 (S_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: 283 Temperature: 1.150000 Total energy: -270.922871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.922871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.053184 (E_RNA) where: Base-Base interactions energy: -191.535 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.531 local terms energy: -78.987452 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -16.666 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -253.251784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.251784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.255791 (E_RNA) where: Base-Base interactions energy: -183.011 where: short stacking energy: -71.533 Base-Backbone interact. energy: 0.313 local terms energy: -70.557838 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -11.705 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -256.934797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.934797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.934797 (E_RNA) where: Base-Base interactions energy: -182.940 where: short stacking energy: -66.124 Base-Backbone interact. energy: -0.945 local terms energy: -73.049628 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -10.749 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: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -232.988465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.988465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.307569 (E_RNA) where: Base-Base interactions energy: -172.885 where: short stacking energy: -63.927 Base-Backbone interact. energy: -1.193 local terms energy: -59.229369 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -9.411 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -224.327070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.327070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.363375 (E_RNA) where: Base-Base interactions energy: -169.643 where: short stacking energy: -64.537 Base-Backbone interact. energy: -1.124 local terms energy: -53.596411 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -7.873 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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -285.139431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.139431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.139744 (E_RNA) where: Base-Base interactions energy: -203.944 where: short stacking energy: -83.366 Base-Backbone interact. energy: -0.506 local terms energy: -80.689211 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -15.521 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -279.095314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.095314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.135846 (E_RNA) where: Base-Base interactions energy: -191.206 where: short stacking energy: -78.378 Base-Backbone interact. energy: -0.741 local terms energy: -87.188535 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.041 (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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -278.590076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.590076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.631973 (E_RNA) where: Base-Base interactions energy: -194.128 where: short stacking energy: -75.160 Base-Backbone interact. energy: 0.065 local terms energy: -84.569450 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -14.845 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -258.097728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.097728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.209917 (E_RNA) where: Base-Base interactions energy: -184.074 where: short stacking energy: -71.319 Base-Backbone interact. energy: 2.386 local terms energy: -76.521948 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -12.543 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: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -271.550566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.550566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.589829 (E_RNA) where: Base-Base interactions energy: -188.435 where: short stacking energy: -77.375 Base-Backbone interact. energy: -0.049 local terms energy: -83.105916 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -14.193 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: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -249.635481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.635481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.725342 (E_RNA) where: Base-Base interactions energy: -177.858 where: short stacking energy: -69.503 Base-Backbone interact. energy: -0.818 local terms energy: -71.049398 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -10.162 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -247.898058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.898058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.126930 (E_RNA) where: Base-Base interactions energy: -181.769 where: short stacking energy: -75.051 Base-Backbone interact. energy: -0.838 local terms energy: -65.519812 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -12.070 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -241.149619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.149619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.256869 (E_RNA) where: Base-Base interactions energy: -175.957 where: short stacking energy: -65.026 Base-Backbone interact. energy: 2.412 local terms energy: -67.712270 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -12.066 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -228.997538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.997538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.694919 (E_RNA) where: Base-Base interactions energy: -162.644 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.562 local terms energy: -66.489226 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -9.591 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -223.269593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.269593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.369388 (E_RNA) where: Base-Base interactions energy: -164.671 where: short stacking energy: -58.236 Base-Backbone interact. energy: -0.643 local terms energy: -58.055318 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -10.099 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -7.402 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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -282.208090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.208090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.237476 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -88.607 Base-Backbone interact. energy: 0.066 local terms energy: -78.377534 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -15.806 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -291.668828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.668828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.849743 (E_RNA) where: Base-Base interactions energy: -201.519 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.601 local terms energy: -89.730532 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -22.165 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -280.991745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.991745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.002879 (E_RNA) where: Base-Base interactions energy: -199.730 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.802 local terms energy: -80.470230 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -14.070 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -267.572760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.572760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.662849 (E_RNA) where: Base-Base interactions energy: -184.247 where: short stacking energy: -72.026 Base-Backbone interact. energy: -0.290 local terms energy: -83.125618 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -16.049 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: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -245.894298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.894298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.978233 (E_RNA) where: Base-Base interactions energy: -181.946 where: short stacking energy: -69.334 Base-Backbone interact. energy: 3.114 local terms energy: -67.146342 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -8.803 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -251.472520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.472520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.731539 (E_RNA) where: Base-Base interactions energy: -171.429 where: short stacking energy: -67.718 Base-Backbone interact. energy: -0.055 local terms energy: -80.247851 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -13.945 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -252.307241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.307241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.387870 (E_RNA) where: Base-Base interactions energy: -175.655 where: short stacking energy: -72.093 Base-Backbone interact. energy: -0.408 local terms energy: -76.325307 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -19.718 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -242.720247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.720247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.733526 (E_RNA) where: Base-Base interactions energy: -174.499 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.625 local terms energy: -67.609599 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -12.328 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -232.779786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.779786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.900876 (E_RNA) where: Base-Base interactions energy: -168.143 where: short stacking energy: -69.351 Base-Backbone interact. energy: -0.271 local terms energy: -64.486759 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -7.398 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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -223.865945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.865945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.149070 (E_RNA) where: Base-Base interactions energy: -164.940 where: short stacking energy: -57.084 Base-Backbone interact. energy: 2.433 local terms energy: -61.641446 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -4.919 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -290.931460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.078116 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -86.179 Base-Backbone interact. energy: -0.010 local terms energy: -83.654189 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -18.841 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -288.027739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.027739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.051416 (E_RNA) where: Base-Base interactions energy: -201.256 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.261 local terms energy: -86.534880 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -21.854 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -278.281177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.281177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.496831 (E_RNA) where: Base-Base interactions energy: -190.025 where: short stacking energy: -80.601 Base-Backbone interact. energy: 0.226 local terms energy: -88.697476 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -19.562 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -275.715574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.715574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.773975 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -88.886 Base-Backbone interact. energy: 0.171 local terms energy: -76.153643 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -19.002 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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -271.371731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.371731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.390798 (E_RNA) where: Base-Base interactions energy: -194.824 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.418 local terms energy: -76.149061 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -15.342 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -252.510889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.510889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.592102 (E_RNA) where: Base-Base interactions energy: -190.793 where: short stacking energy: -73.074 Base-Backbone interact. energy: 3.866 local terms energy: -65.665029 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -11.044 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -259.704751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.704751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.871243 (E_RNA) where: Base-Base interactions energy: -185.889 where: short stacking energy: -78.159 Base-Backbone interact. energy: -0.073 local terms energy: -73.909345 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -15.646 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -234.754513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.754513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.068277 (E_RNA) where: Base-Base interactions energy: -172.874 where: short stacking energy: -67.680 Base-Backbone interact. energy: 2.395 local terms energy: -64.590116 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -12.838 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -234.669488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.669488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.114406 (E_RNA) where: Base-Base interactions energy: -173.248 where: short stacking energy: -68.451 Base-Backbone interact. energy: -0.563 local terms energy: -61.302902 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -10.779 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -245.985313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.985313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.025760 (E_RNA) where: Base-Base interactions energy: -178.017 where: short stacking energy: -62.001 Base-Backbone interact. energy: -1.228 local terms energy: -66.780948 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -10.171 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: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -294.911441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.911441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.914909 (E_RNA) where: Base-Base interactions energy: -201.518 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.379 local terms energy: -93.017112 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.003 (S_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: 287 Temperature: 0.950000 Total energy: -278.336463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.336463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.379752 (E_RNA) where: Base-Base interactions energy: -193.394 where: short stacking energy: -75.944 Base-Backbone interact. energy: 0.936 local terms energy: -85.921600 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -17.511 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: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -281.119536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.119536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.292500 (E_RNA) where: Base-Base interactions energy: -190.861 where: short stacking energy: -77.273 Base-Backbone interact. energy: -1.296 local terms energy: -89.135885 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -22.862 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: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -276.203489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.203489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.327462 (E_RNA) where: Base-Base interactions energy: -203.417 where: short stacking energy: -83.386 Base-Backbone interact. energy: -0.372 local terms energy: -72.538586 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -16.707 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -266.163706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.163706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.263255 (E_RNA) where: Base-Base interactions energy: -193.894 where: short stacking energy: -79.482 Base-Backbone interact. energy: -0.072 local terms energy: -72.297129 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -19.928 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -265.049545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.049545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.336718 (E_RNA) where: Base-Base interactions energy: -187.333 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.015 local terms energy: -77.988109 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -19.570 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -235.641730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.641730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.945690 (E_RNA) where: Base-Base interactions energy: -165.332 where: short stacking energy: -61.286 Base-Backbone interact. energy: 5.808 local terms energy: -76.421661 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -13.182 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -240.434269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.434269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.599613 (E_RNA) where: Base-Base interactions energy: -174.775 where: short stacking energy: -66.115 Base-Backbone interact. energy: -0.999 local terms energy: -64.825476 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -9.088 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: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -233.971794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.971794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.266431 (E_RNA) where: Base-Base interactions energy: -173.891 where: short stacking energy: -67.627 Base-Backbone interact. energy: 0.331 local terms energy: -60.706646 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -9.427 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: 287 Temperature: 1.350000 Total energy: -235.771027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.771027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.771027 (E_RNA) where: Base-Base interactions energy: -175.726 where: short stacking energy: -64.113 Base-Backbone interact. energy: -0.311 local terms energy: -59.734287 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -7.746 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -9.254 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -294.598997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.598997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.655267 (E_RNA) where: Base-Base interactions energy: -209.316 where: short stacking energy: -86.482 Base-Backbone interact. energy: -0.202 local terms energy: -85.137506 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -19.430 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -284.001440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.001440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.102977 (E_RNA) where: Base-Base interactions energy: -200.665 where: short stacking energy: -82.003 Base-Backbone interact. energy: -2.139 local terms energy: -81.299695 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -16.445 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -287.786068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.786068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.809218 (E_RNA) where: Base-Base interactions energy: -200.901 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.110 local terms energy: -86.797747 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -18.041 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: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -264.966705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.966705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.995232 (E_RNA) where: Base-Base interactions energy: -186.800 where: short stacking energy: -70.871 Base-Backbone interact. energy: -1.895 local terms energy: -76.300726 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -17.529 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: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -265.193399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.193399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.510147 (E_RNA) where: Base-Base interactions energy: -188.469 where: short stacking energy: -75.930 Base-Backbone interact. energy: -0.247 local terms energy: -76.794551 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -17.144 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: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -258.438455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.438455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.459177 (E_RNA) where: Base-Base interactions energy: -179.584 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.064 local terms energy: -78.810991 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -13.919 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -238.557766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.557766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.568367 (E_RNA) where: Base-Base interactions energy: -169.455 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.819 local terms energy: -68.294238 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -8.203 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -235.016233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.016233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.163517 (E_RNA) where: Base-Base interactions energy: -172.286 where: short stacking energy: -69.054 Base-Backbone interact. energy: 7.776 local terms energy: -70.653524 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -9.281 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: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -245.142495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.142495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.249005 (E_RNA) where: Base-Base interactions energy: -177.733 where: short stacking energy: -71.911 Base-Backbone interact. energy: -0.048 local terms energy: -67.468064 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -1.162 tors. eta vs tors. theta energy: -15.176 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -228.314999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.314999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.406146 (E_RNA) where: Base-Base interactions energy: -168.751 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.390 local terms energy: -59.264909 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -8.764 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -288.498548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.498548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.604033 (E_RNA) where: Base-Base interactions energy: -209.084 where: short stacking energy: -89.351 Base-Backbone interact. energy: -0.263 local terms energy: -79.257593 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -18.067 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -289.447172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.545637 (E_RNA) where: Base-Base interactions energy: -198.716 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.173 local terms energy: -90.656821 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -18.612 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -277.934993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.934993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.147959 (E_RNA) where: Base-Base interactions energy: -191.509 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.027 local terms energy: -86.611653 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -17.247 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: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -270.693335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.693335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.694031 (E_RNA) where: Base-Base interactions energy: -193.478 where: short stacking energy: -76.603 Base-Backbone interact. energy: -0.215 local terms energy: -77.000955 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.001 (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: 289 Temperature: 1.100000 Total energy: -262.133337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.133337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.305125 (E_RNA) where: Base-Base interactions energy: -188.925 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.886 local terms energy: -72.493741 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -10.053 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: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -245.942982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.942982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.224820 (E_RNA) where: Base-Base interactions energy: -171.050 where: short stacking energy: -67.160 Base-Backbone interact. energy: -0.077 local terms energy: -75.097632 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -10.123 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: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -277.158397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.158397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.158748 (E_RNA) where: Base-Base interactions energy: -192.223 where: short stacking energy: -80.752 Base-Backbone interact. energy: -0.011 local terms energy: -84.925033 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -15.423 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -243.382014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.382014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.554063 (E_RNA) where: Base-Base interactions energy: -172.203 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.587 local terms energy: -70.764673 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -14.643 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -235.213766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.213766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.332487 (E_RNA) where: Base-Base interactions energy: -172.975 where: short stacking energy: -59.517 Base-Backbone interact. energy: 0.313 local terms energy: -62.669706 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -6.448 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: 289 Temperature: 1.350000 Total energy: -232.044028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.044028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.421992 (E_RNA) where: Base-Base interactions energy: -178.711 where: short stacking energy: -69.140 Base-Backbone interact. energy: -0.643 local terms energy: -53.067709 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -3.097 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -7.752 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: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -286.480693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.480693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.523686 (E_RNA) where: Base-Base interactions energy: -205.367 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.144 local terms energy: -81.012549 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -17.353 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -279.464217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.464217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.489681 (E_RNA) where: Base-Base interactions energy: -196.921 where: short stacking energy: -76.261 Base-Backbone interact. energy: -0.296 local terms energy: -82.273046 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.025 (S_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: 290 Temperature: 1.000000 Total energy: -271.855417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.855417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.862293 (E_RNA) where: Base-Base interactions energy: -203.073 where: short stacking energy: -78.649 Base-Backbone interact. energy: 0.266 local terms energy: -69.055677 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -12.201 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -274.997729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.997729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.997729 (E_RNA) where: Base-Base interactions energy: -195.316 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.550 local terms energy: -79.132315 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -20.018 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -248.944666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.944666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.045730 (E_RNA) where: Base-Base interactions energy: -174.811 where: short stacking energy: -54.071 Base-Backbone interact. energy: 1.704 local terms energy: -75.938935 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -6.080 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -268.755043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.755043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.810047 (E_RNA) where: Base-Base interactions energy: -201.408 where: short stacking energy: -78.808 Base-Backbone interact. energy: -0.779 local terms energy: -66.622805 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -6.903 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -16.617 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -250.678086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.678086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.766296 (E_RNA) where: Base-Base interactions energy: -182.858 where: short stacking energy: -66.326 Base-Backbone interact. energy: -0.097 local terms energy: -67.811105 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -14.853 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -241.344680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.344680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.516999 (E_RNA) where: Base-Base interactions energy: -177.113 where: short stacking energy: -72.041 Base-Backbone interact. energy: -0.312 local terms energy: -64.091566 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -10.227 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -234.216212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.216212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.557593 (E_RNA) where: Base-Base interactions energy: -168.306 where: short stacking energy: -70.175 Base-Backbone interact. energy: 0.228 local terms energy: -66.479884 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -9.475 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -223.085192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.085192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.483789 (E_RNA) where: Base-Base interactions energy: -165.727 where: short stacking energy: -61.137 Base-Backbone interact. energy: -1.174 local terms energy: -56.582896 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -7.699 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -280.592897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.592897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.654664 (E_RNA) where: Base-Base interactions energy: -196.185 where: short stacking energy: -76.905 Base-Backbone interact. energy: -0.238 local terms energy: -84.231787 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -14.965 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: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -286.096974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.096974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.097470 (E_RNA) where: Base-Base interactions energy: -203.079 where: short stacking energy: -88.418 Base-Backbone interact. energy: -0.025 local terms energy: -82.992820 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -19.107 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -280.315423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.315423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.350297 (E_RNA) where: Base-Base interactions energy: -197.919 where: short stacking energy: -77.139 Base-Backbone interact. energy: -0.037 local terms energy: -82.393400 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -13.798 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -276.679616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.679616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.725821 (E_RNA) where: Base-Base interactions energy: -198.051 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.866 local terms energy: -77.808790 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -14.822 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: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -239.003642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.003642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.037790 (E_RNA) where: Base-Base interactions energy: -169.743 where: short stacking energy: -59.261 Base-Backbone interact. energy: -0.509 local terms energy: -68.786513 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -6.396 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -260.604962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.604962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.798380 (E_RNA) where: Base-Base interactions energy: -180.640 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.387 local terms energy: -79.771360 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -15.049 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -245.801619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.801619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.218493 (E_RNA) where: Base-Base interactions energy: -173.530 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.406 local terms energy: -72.282909 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -10.718 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -248.412605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.412605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.638776 (E_RNA) where: Base-Base interactions energy: -173.839 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.019 local terms energy: -74.780403 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -15.887 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -239.941428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.941428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.108165 (E_RNA) where: Base-Base interactions energy: -169.150 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.011 local terms energy: -70.947375 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -11.071 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: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -236.766345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.766345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.079634 (E_RNA) where: Base-Base interactions energy: -171.952 where: short stacking energy: -64.973 Base-Backbone interact. energy: 0.057 local terms energy: -65.184392 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -6.382 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: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -293.723405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.723405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.900122 (E_RNA) where: Base-Base interactions energy: -207.655 where: short stacking energy: -86.848 Base-Backbone interact. energy: -0.177 local terms energy: -86.068059 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -21.904 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -276.571559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.571559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.690380 (E_RNA) where: Base-Base interactions energy: -194.191 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.615 local terms energy: -81.884422 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -13.314 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: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -269.853641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.853641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.898616 (E_RNA) where: Base-Base interactions energy: -186.819 where: short stacking energy: -71.464 Base-Backbone interact. energy: -0.889 local terms energy: -82.191357 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -17.068 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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -266.290904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.290904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.602460 (E_RNA) where: Base-Base interactions energy: -186.393 where: short stacking energy: -79.957 Base-Backbone interact. energy: 0.408 local terms energy: -80.616761 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -15.977 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -267.600924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.600924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.648759 (E_RNA) where: Base-Base interactions energy: -189.752 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.806 local terms energy: -77.090514 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -14.156 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: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -248.399800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.399800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.490418 (E_RNA) where: Base-Base interactions energy: -181.939 where: short stacking energy: -72.523 Base-Backbone interact. energy: 0.165 local terms energy: -66.716173 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -10.823 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: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -249.731787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.731787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.904953 (E_RNA) where: Base-Base interactions energy: -173.582 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.853 local terms energy: -75.469982 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -11.628 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: 292 Temperature: 1.250000 Total energy: -254.306440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.306440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.306440 (E_RNA) where: Base-Base interactions energy: -177.230 where: short stacking energy: -65.748 Base-Backbone interact. energy: 1.177 local terms energy: -78.254190 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -15.773 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -231.513790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.513790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.156695 (E_RNA) where: Base-Base interactions energy: -164.252 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.570 local terms energy: -67.334481 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -10.151 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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -225.432214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.432214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.846101 (E_RNA) where: Base-Base interactions energy: -163.825 where: short stacking energy: -65.844 Base-Backbone interact. energy: -0.133 local terms energy: -61.888542 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -10.024 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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -292.557216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.557216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.594389 (E_RNA) where: Base-Base interactions energy: -207.558 where: short stacking energy: -84.975 Base-Backbone interact. energy: -1.453 local terms energy: -83.583622 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.037 (S_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: 293 Temperature: 0.950000 Total energy: -283.914353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.914353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.947653 (E_RNA) where: Base-Base interactions energy: -200.935 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.317 local terms energy: -82.695356 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -19.616 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -273.805700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.805700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.805700 (E_RNA) where: Base-Base interactions energy: -188.373 where: short stacking energy: -76.813 Base-Backbone interact. energy: -0.460 local terms energy: -84.973034 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -16.329 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -271.942023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.942023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.160395 (E_RNA) where: Base-Base interactions energy: -192.366 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.317 local terms energy: -79.477910 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -18.594 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: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -269.046342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.046342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.205366 (E_RNA) where: Base-Base interactions energy: -192.755 where: short stacking energy: -81.772 Base-Backbone interact. energy: 2.055 local terms energy: -78.505270 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -14.333 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -260.924892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.924892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.967988 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -73.087 Base-Backbone interact. energy: -0.982 local terms energy: -79.136183 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -15.656 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: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -241.012567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.012567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.340073 (E_RNA) where: Base-Base interactions energy: -174.947 where: short stacking energy: -70.182 Base-Backbone interact. energy: 0.130 local terms energy: -66.522529 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -10.745 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -14.305 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -241.914934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.914934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.141810 (E_RNA) where: Base-Base interactions energy: -166.256 where: short stacking energy: -67.408 Base-Backbone interact. energy: -0.481 local terms energy: -75.404613 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -8.064 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -236.312805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.312805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.658475 (E_RNA) where: Base-Base interactions energy: -161.395 where: short stacking energy: -62.683 Base-Backbone interact. energy: 2.461 local terms energy: -77.724541 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -12.479 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -242.277826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.277826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.374323 (E_RNA) where: Base-Base interactions energy: -174.228 where: short stacking energy: -64.276 Base-Backbone interact. energy: 0.671 local terms energy: -68.816862 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -8.397 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -283.206570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.206570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.264731 (E_RNA) where: Base-Base interactions energy: -197.292 where: short stacking energy: -85.257 Base-Backbone interact. energy: -0.382 local terms energy: -85.590027 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -14.039 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: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -283.585992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.585992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.622203 (E_RNA) where: Base-Base interactions energy: -197.237 where: short stacking energy: -77.936 Base-Backbone interact. energy: -0.941 local terms energy: -85.444686 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -16.970 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: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -285.218148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.218148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.237368 (E_RNA) where: Base-Base interactions energy: -197.428 where: short stacking energy: -82.099 Base-Backbone interact. energy: 0.160 local terms energy: -87.969638 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -19.965 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: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -269.836376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.836376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.890005 (E_RNA) where: Base-Base interactions energy: -192.811 where: short stacking energy: -75.651 Base-Backbone interact. energy: -0.379 local terms energy: -76.699810 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -13.758 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -272.977423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.977423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.007400 (E_RNA) where: Base-Base interactions energy: -195.408 where: short stacking energy: -84.090 Base-Backbone interact. energy: -0.181 local terms energy: -77.418193 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -17.899 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: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -262.499510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.499510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.616003 (E_RNA) where: Base-Base interactions energy: -186.490 where: short stacking energy: -70.910 Base-Backbone interact. energy: -0.412 local terms energy: -75.713447 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -13.157 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -242.005734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.005734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.056552 (E_RNA) where: Base-Base interactions energy: -172.769 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.394 local terms energy: -68.893246 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -12.957 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -239.272830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.272830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.319801 (E_RNA) where: Base-Base interactions energy: -179.031 where: short stacking energy: -68.091 Base-Backbone interact. energy: -1.197 local terms energy: -59.092321 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -8.238 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -9.419 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -229.859934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.859934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.938002 (E_RNA) where: Base-Base interactions energy: -165.827 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.876 local terms energy: -63.234842 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -10.527 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -233.685410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.685410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.700459 (E_RNA) where: Base-Base interactions energy: -176.154 where: short stacking energy: -64.599 Base-Backbone interact. energy: 0.092 local terms energy: -57.638993 where: bonds (distance) C4'-P energy: -9.099 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -292.429540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.429540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.434402 (E_RNA) where: Base-Base interactions energy: -209.857 where: short stacking energy: -86.107 Base-Backbone interact. energy: -0.440 local terms energy: -82.137605 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -14.532 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: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -289.294725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.294725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.331565 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -87.540 Base-Backbone interact. energy: -0.493 local terms energy: -84.060497 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.037 (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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -282.968166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.968166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.974705 (E_RNA) where: Base-Base interactions energy: -201.633 where: short stacking energy: -85.922 Base-Backbone interact. energy: 0.949 local terms energy: -82.290717 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -16.842 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -269.066166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.066166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.390250 (E_RNA) where: Base-Base interactions energy: -202.087 where: short stacking energy: -85.109 Base-Backbone interact. energy: 0.164 local terms energy: -67.467825 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -15.823 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: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -260.093589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.093589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.172491 (E_RNA) where: Base-Base interactions energy: -187.559 where: short stacking energy: -73.464 Base-Backbone interact. energy: -0.303 local terms energy: -72.310512 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -12.349 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -242.589074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.589074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.630776 (E_RNA) where: Base-Base interactions energy: -177.679 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.743 local terms energy: -64.208847 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -7.791 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -245.463339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.463339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.895788 (E_RNA) where: Base-Base interactions energy: -180.463 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.021 local terms energy: -65.411894 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -5.759 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: 295 Temperature: 1.250000 Total energy: -231.112132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.112132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.339811 (E_RNA) where: Base-Base interactions energy: -165.603 where: short stacking energy: -66.942 Base-Backbone interact. energy: -0.544 local terms energy: -65.192944 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -9.236 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -237.492291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.492291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.670620 (E_RNA) where: Base-Base interactions energy: -177.886 where: short stacking energy: -71.282 Base-Backbone interact. energy: 0.334 local terms energy: -60.118471 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -10.180 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -236.685865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.685865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105619 (E_RNA) where: Base-Base interactions energy: -166.078 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.001 local terms energy: -71.026470 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -10.802 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: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -284.945640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.945640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.028940 (E_RNA) where: Base-Base interactions energy: -204.525 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.610 local terms energy: -79.894238 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -16.381 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: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -290.387425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.387425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.429380 (E_RNA) where: Base-Base interactions energy: -209.710 where: short stacking energy: -85.070 Base-Backbone interact. energy: -0.223 local terms energy: -80.497063 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -21.003 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -277.395014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.395014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.587982 (E_RNA) where: Base-Base interactions energy: -196.746 where: short stacking energy: -84.486 Base-Backbone interact. energy: 0.710 local terms energy: -81.552095 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -19.455 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: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -254.932131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.932131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.122019 (E_RNA) where: Base-Base interactions energy: -181.104 where: short stacking energy: -75.662 Base-Backbone interact. energy: 0.006 local terms energy: -74.024238 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -12.808 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: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -249.630741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.630741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.732334 (E_RNA) where: Base-Base interactions energy: -176.375 where: short stacking energy: -64.240 Base-Backbone interact. energy: -0.967 local terms energy: -72.390209 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -8.139 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: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -258.732412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.732412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.809954 (E_RNA) where: Base-Base interactions energy: -189.697 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.050 local terms energy: -69.062946 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -12.332 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -241.212979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.212979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.300325 (E_RNA) where: Base-Base interactions energy: -181.949 where: short stacking energy: -71.338 Base-Backbone interact. energy: 1.837 local terms energy: -61.188328 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -11.435 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -241.390698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.390698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.538177 (E_RNA) where: Base-Base interactions energy: -170.125 where: short stacking energy: -68.216 Base-Backbone interact. energy: 1.546 local terms energy: -72.959173 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -12.188 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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -239.328428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.328428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.361558 (E_RNA) where: Base-Base interactions energy: -166.067 where: short stacking energy: -62.272 Base-Backbone interact. energy: 2.058 local terms energy: -75.352969 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -8.990 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -240.208053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.208053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.321667 (E_RNA) where: Base-Base interactions energy: -180.820 where: short stacking energy: -73.838 Base-Backbone interact. energy: -0.049 local terms energy: -59.453154 where: bonds (distance) C4'-P energy: -9.550 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -12.261 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: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -281.247575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.247575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.336317 (E_RNA) where: Base-Base interactions energy: -197.967 where: short stacking energy: -81.209 Base-Backbone interact. energy: 0.563 local terms energy: -83.932476 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -17.028 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: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -286.858288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.858288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.925381 (E_RNA) where: Base-Base interactions energy: -197.795 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.402 local terms energy: -88.728855 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -23.467 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: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -276.609467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.609467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.642278 (E_RNA) where: Base-Base interactions energy: -202.480 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.962 local terms energy: -73.201081 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -20.268 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: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -259.138562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.138562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.141157 (E_RNA) where: Base-Base interactions energy: -182.923 where: short stacking energy: -74.478 Base-Backbone interact. energy: -0.514 local terms energy: -75.703556 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.003 (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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -255.672156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.672156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.890600 (E_RNA) where: Base-Base interactions energy: -188.140 where: short stacking energy: -75.436 Base-Backbone interact. energy: 0.187 local terms energy: -67.938108 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -14.837 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -250.503666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.503666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.567555 (E_RNA) where: Base-Base interactions energy: -182.932 where: short stacking energy: -69.786 Base-Backbone interact. energy: 0.515 local terms energy: -68.150509 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -12.551 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -255.321697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.321697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.770678 (E_RNA) where: Base-Base interactions energy: -181.558 where: short stacking energy: -76.016 Base-Backbone interact. energy: -0.959 local terms energy: -73.253885 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -15.466 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: 297 Temperature: 1.250000 Total energy: -252.070151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.070151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.175691 (E_RNA) where: Base-Base interactions energy: -181.862 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.157 local terms energy: -70.156556 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -14.508 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -237.002730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.002730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.077636 (E_RNA) where: Base-Base interactions energy: -163.429 where: short stacking energy: -57.365 Base-Backbone interact. energy: -0.812 local terms energy: -72.837094 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -9.878 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -242.343992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.343992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.424384 (E_RNA) where: Base-Base interactions energy: -171.701 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.129 local terms energy: -70.594247 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -13.450 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -288.288861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.288861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.335614 (E_RNA) where: Base-Base interactions energy: -198.109 where: short stacking energy: -85.214 Base-Backbone interact. energy: 3.680 local terms energy: -93.906342 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -21.345 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -274.016911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.016911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.054563 (E_RNA) where: Base-Base interactions energy: -200.927 where: short stacking energy: -84.372 Base-Backbone interact. energy: -0.034 local terms energy: -73.093836 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -15.235 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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -278.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.699454 (E_RNA) where: Base-Base interactions energy: -201.806 where: short stacking energy: -87.765 Base-Backbone interact. energy: -0.039 local terms energy: -76.853925 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -19.162 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -256.801909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.801909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.850717 (E_RNA) where: Base-Base interactions energy: -187.461 where: short stacking energy: -69.160 Base-Backbone interact. energy: 1.777 local terms energy: -71.167185 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.049 (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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -256.321564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.321564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.446376 (E_RNA) where: Base-Base interactions energy: -193.090 where: short stacking energy: -74.669 Base-Backbone interact. energy: 3.146 local terms energy: -66.502848 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -11.975 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -246.175633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.175633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.281271 (E_RNA) where: Base-Base interactions energy: -180.160 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.615 local terms energy: -65.506658 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -10.396 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: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -247.261255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.261255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.402117 (E_RNA) where: Base-Base interactions energy: -172.134 where: short stacking energy: -66.184 Base-Backbone interact. energy: -0.358 local terms energy: -74.909522 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -14.685 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -244.050853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.050853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.208654 (E_RNA) where: Base-Base interactions energy: -183.067 where: short stacking energy: -66.755 Base-Backbone interact. energy: 5.497 local terms energy: -66.638770 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -13.914 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -236.973706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.973706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.092763 (E_RNA) where: Base-Base interactions energy: -171.529 where: short stacking energy: -58.988 Base-Backbone interact. energy: 2.248 local terms energy: -67.812207 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -11.264 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: 298 Temperature: 1.350000 Total energy: -227.196210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.196210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.208274 (E_RNA) where: Base-Base interactions energy: -155.664 where: short stacking energy: -59.202 Base-Backbone interact. energy: -0.807 local terms energy: -70.736633 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -3.255 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -284.409873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.409873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.425330 (E_RNA) where: Base-Base interactions energy: -198.077 where: short stacking energy: -78.840 Base-Backbone interact. energy: -0.267 local terms energy: -86.081634 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.015 (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: 299 Temperature: 0.950000 Total energy: -286.504311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.504311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.517031 (E_RNA) where: Base-Base interactions energy: -205.057 where: short stacking energy: -79.931 Base-Backbone interact. energy: -0.757 local terms energy: -80.703466 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -17.765 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -272.779073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.779073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.809992 (E_RNA) where: Base-Base interactions energy: -195.208 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.150 local terms energy: -77.451798 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -15.639 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: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -268.235875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.235875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.249279 (E_RNA) where: Base-Base interactions energy: -191.674 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.672 local terms energy: -75.903106 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -20.554 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -252.649261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.649261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.761360 (E_RNA) where: Base-Base interactions energy: -181.755 where: short stacking energy: -73.019 Base-Backbone interact. energy: -1.519 local terms energy: -69.487053 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -11.091 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -242.669029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.669029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.726640 (E_RNA) where: Base-Base interactions energy: -175.968 where: short stacking energy: -72.888 Base-Backbone interact. energy: 1.210 local terms energy: -67.969061 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -11.052 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -241.066960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.066960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.298582 (E_RNA) where: Base-Base interactions energy: -170.162 where: short stacking energy: -64.265 Base-Backbone interact. energy: 0.154 local terms energy: -71.291095 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -11.090 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -241.849780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.849780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.027397 (E_RNA) where: Base-Base interactions energy: -174.574 where: short stacking energy: -68.582 Base-Backbone interact. energy: 0.471 local terms energy: -67.923906 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -9.833 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -228.776034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.776034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.809803 (E_RNA) where: Base-Base interactions energy: -160.429 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.268 local terms energy: -68.112562 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -8.585 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -230.926253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.926253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.980513 (E_RNA) where: Base-Base interactions energy: -172.684 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.690 local terms energy: -57.606319 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -8.540 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -295.563783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.563783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.583342 (E_RNA) where: Base-Base interactions energy: -205.965 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.284 local terms energy: -89.335027 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -18.529 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: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -277.601464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.601464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.640808 (E_RNA) where: Base-Base interactions energy: -195.306 where: short stacking energy: -76.322 Base-Backbone interact. energy: -0.028 local terms energy: -82.307295 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -17.699 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: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -270.041681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.041681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.113120 (E_RNA) where: Base-Base interactions energy: -191.663 where: short stacking energy: -76.420 Base-Backbone interact. energy: -0.298 local terms energy: -78.152193 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -13.454 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: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -279.041734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.041734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.063672 (E_RNA) where: Base-Base interactions energy: -193.514 where: short stacking energy: -81.354 Base-Backbone interact. energy: -0.333 local terms energy: -85.216651 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -17.034 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: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -252.117698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.117698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.272043 (E_RNA) where: Base-Base interactions energy: -183.207 where: short stacking energy: -68.272 Base-Backbone interact. energy: -0.842 local terms energy: -68.223543 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -9.900 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -252.876724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.876724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.966717 (E_RNA) where: Base-Base interactions energy: -185.492 where: short stacking energy: -67.753 Base-Backbone interact. energy: -0.509 local terms energy: -66.965196 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -13.301 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -254.015981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.015981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.245336 (E_RNA) where: Base-Base interactions energy: -181.252 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.357 local terms energy: -72.635865 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -14.890 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -237.471436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.471436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.691806 (E_RNA) where: Base-Base interactions energy: -167.385 where: short stacking energy: -65.926 Base-Backbone interact. energy: 0.102 local terms energy: -70.408737 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -10.232 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -229.285788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.285788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.438296 (E_RNA) where: Base-Base interactions energy: -165.294 where: short stacking energy: -69.753 Base-Backbone interact. energy: 2.744 local terms energy: -66.888883 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -10.161 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -237.282528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.282528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.290110 (E_RNA) where: Base-Base interactions energy: -172.099 where: short stacking energy: -66.583 Base-Backbone interact. energy: 2.576 local terms energy: -67.767165 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -5.984 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -300.524762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.524762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.612028 (E_RNA) where: Base-Base interactions energy: -210.509 where: short stacking energy: -85.073 Base-Backbone interact. energy: -0.935 local terms energy: -89.167388 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -15.725 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: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -285.662635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.662635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.681890 (E_RNA) where: Base-Base interactions energy: -202.527 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.116 local terms energy: -83.038609 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -17.177 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: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -271.328844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.328844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.367929 (E_RNA) where: Base-Base interactions energy: -188.434 where: short stacking energy: -74.504 Base-Backbone interact. energy: -0.924 local terms energy: -82.009858 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -15.589 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: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -267.059354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.059354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.104462 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -70.839 Base-Backbone interact. energy: 1.189 local terms energy: -76.204923 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -12.092 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -252.265564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.265564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.450350 (E_RNA) where: Base-Base interactions energy: -173.734 where: short stacking energy: -66.272 Base-Backbone interact. energy: -0.109 local terms energy: -78.606660 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -12.830 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -261.229962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.229962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.383950 (E_RNA) where: Base-Base interactions energy: -192.525 where: short stacking energy: -85.245 Base-Backbone interact. energy: -0.542 local terms energy: -68.316813 where: bonds (distance) C4'-P energy: -4.387 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -21.636 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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -245.718332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.718332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.099867 (E_RNA) where: Base-Base interactions energy: -172.030 where: short stacking energy: -61.033 Base-Backbone interact. energy: -0.311 local terms energy: -73.758808 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -9.923 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -237.242619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.242619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.796025 (E_RNA) where: Base-Base interactions energy: -174.134 where: short stacking energy: -71.478 Base-Backbone interact. energy: 0.290 local terms energy: -63.952510 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -10.378 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -232.909414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.909414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.991205 (E_RNA) where: Base-Base interactions energy: -167.310 where: short stacking energy: -56.558 Base-Backbone interact. energy: -0.648 local terms energy: -65.033597 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -6.967 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: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -239.067958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.067958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.218219 (E_RNA) where: Base-Base interactions energy: -168.682 where: short stacking energy: -67.768 Base-Backbone interact. energy: -0.264 local terms energy: -70.271519 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -13.101 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: 302 Temperature: 0.900000 Total energy: -288.977472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.977472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.216700 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.020 local terms energy: -81.800638 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -19.902 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -274.479696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.479696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.711536 (E_RNA) where: Base-Base interactions energy: -192.754 where: short stacking energy: -81.174 Base-Backbone interact. energy: 0.168 local terms energy: -82.125453 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -13.003 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -283.058626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.058626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105509 (E_RNA) where: Base-Base interactions energy: -201.350 where: short stacking energy: -81.739 Base-Backbone interact. energy: -0.415 local terms energy: -81.340430 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -18.097 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: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -266.920747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.920747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.340484 (E_RNA) where: Base-Base interactions energy: -191.436 where: short stacking energy: -73.902 Base-Backbone interact. energy: -1.315 local terms energy: -74.589278 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -11.366 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -266.649535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.649535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.848153 (E_RNA) where: Base-Base interactions energy: -195.366 where: short stacking energy: -77.325 Base-Backbone interact. energy: -0.540 local terms energy: -70.942558 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -13.125 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -250.641646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.641646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.150233 (E_RNA) where: Base-Base interactions energy: -173.953 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.191 local terms energy: -77.006695 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -11.635 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -247.348272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.348272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.611791 (E_RNA) where: Base-Base interactions energy: -179.392 where: short stacking energy: -68.993 Base-Backbone interact. energy: 0.954 local terms energy: -69.173316 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -8.736 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: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -260.031006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.031006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.076438 (E_RNA) where: Base-Base interactions energy: -187.106 where: short stacking energy: -72.371 Base-Backbone interact. energy: -0.041 local terms energy: -72.929863 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -14.496 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -250.448723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.448723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.448723 (E_RNA) where: Base-Base interactions energy: -177.488 where: short stacking energy: -63.853 Base-Backbone interact. energy: -0.714 local terms energy: -72.247129 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -7.761 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: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -224.216809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.216809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.044616 (E_RNA) where: Base-Base interactions energy: -153.817 where: short stacking energy: -59.279 Base-Backbone interact. energy: 1.444 local terms energy: -73.672047 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 1.828 (S_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: 303 Temperature: 0.900000 Total energy: -293.863397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.863397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.056581 (E_RNA) where: Base-Base interactions energy: -199.882 where: short stacking energy: -85.060 Base-Backbone interact. energy: -1.406 local terms energy: -92.768773 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -18.032 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -280.442521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.442521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503535 (E_RNA) where: Base-Base interactions energy: -197.112 where: short stacking energy: -85.159 Base-Backbone interact. energy: 1.677 local terms energy: -85.069236 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -18.241 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -267.532617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.532617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.657832 (E_RNA) where: Base-Base interactions energy: -186.913 where: short stacking energy: -75.991 Base-Backbone interact. energy: -0.215 local terms energy: -80.530670 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -13.404 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: 303 Temperature: 1.050000 Total energy: -275.395822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.395822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.418292 (E_RNA) where: Base-Base interactions energy: -192.643 where: short stacking energy: -75.891 Base-Backbone interact. energy: -1.274 local terms energy: -81.501490 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -15.921 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: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -253.258969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.258969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.594198 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -65.806 Base-Backbone interact. energy: -1.220 local terms energy: -72.211039 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -6.246 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -248.101522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.101522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.257763 (E_RNA) where: Base-Base interactions energy: -176.068 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.229 local terms energy: -71.960391 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -11.765 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -249.848025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.848025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.935388 (E_RNA) where: Base-Base interactions energy: -173.179 where: short stacking energy: -60.775 Base-Backbone interact. energy: -0.239 local terms energy: -76.517320 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -11.900 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -259.369377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.369377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.370616 (E_RNA) where: Base-Base interactions energy: -185.060 where: short stacking energy: -68.799 Base-Backbone interact. energy: 1.593 local terms energy: -75.903351 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.001 (S_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: 303 Temperature: 1.300000 Total energy: -246.389054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.389054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.518429 (E_RNA) where: Base-Base interactions energy: -170.917 where: short stacking energy: -64.882 Base-Backbone interact. energy: 0.920 local terms energy: -76.521559 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -13.407 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -241.712071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.712071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.763696 (E_RNA) where: Base-Base interactions energy: -172.266 where: short stacking energy: -62.600 Base-Backbone interact. energy: 3.158 local terms energy: -72.655550 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -11.902 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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -282.196156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.196156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.227637 (E_RNA) where: Base-Base interactions energy: -199.434 where: short stacking energy: -80.355 Base-Backbone interact. energy: -0.046 local terms energy: -82.747353 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -16.916 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: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -285.112859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.112859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.117321 (E_RNA) where: Base-Base interactions energy: -202.325 where: short stacking energy: -77.829 Base-Backbone interact. energy: -0.076 local terms energy: -82.715547 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -17.089 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -285.401050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.401050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.529588 (E_RNA) where: Base-Base interactions energy: -207.152 where: short stacking energy: -76.740 Base-Backbone interact. energy: -1.108 local terms energy: -77.269364 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -11.200 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: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -266.187325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.187325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.287665 (E_RNA) where: Base-Base interactions energy: -189.989 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.337 local terms energy: -75.962162 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -14.641 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -250.009929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.009929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.113293 (E_RNA) where: Base-Base interactions energy: -183.393 where: short stacking energy: -73.676 Base-Backbone interact. energy: 3.098 local terms energy: -69.818965 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.103 (S_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: -244.412623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.412623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.496002 (E_RNA) where: Base-Base interactions energy: -178.238 where: short stacking energy: -66.643 Base-Backbone interact. energy: -1.105 local terms energy: -65.152887 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -8.357 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -266.348348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.348348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.397179 (E_RNA) where: Base-Base interactions energy: -177.597 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.542 local terms energy: -88.258146 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.049 (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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -244.000712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.000712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.164846 (E_RNA) where: Base-Base interactions energy: -174.378 where: short stacking energy: -66.781 Base-Backbone interact. energy: -0.580 local terms energy: -69.207075 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -7.057 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: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -237.284791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.284791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.342244 (E_RNA) where: Base-Base interactions energy: -177.458 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.211 local terms energy: -59.673866 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -12.258 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: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -228.504615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.504615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.672882 (E_RNA) where: Base-Base interactions energy: -166.797 where: short stacking energy: -60.282 Base-Backbone interact. energy: -0.115 local terms energy: -61.761257 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -7.292 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -278.521289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.521289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.987913 (E_RNA) where: Base-Base interactions energy: -187.318 where: short stacking energy: -79.798 Base-Backbone interact. energy: -0.307 local terms energy: -91.362054 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -17.265 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: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -285.561253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.561253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.597411 (E_RNA) where: Base-Base interactions energy: -199.888 where: short stacking energy: -79.034 Base-Backbone interact. energy: -1.026 local terms energy: -84.683620 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -17.276 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -278.754149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.754149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.941282 (E_RNA) where: Base-Base interactions energy: -196.261 where: short stacking energy: -78.779 Base-Backbone interact. energy: -0.263 local terms energy: -82.417825 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -14.818 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -266.177769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.177769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.209508 (E_RNA) where: Base-Base interactions energy: -181.243 where: short stacking energy: -75.583 Base-Backbone interact. energy: -0.428 local terms energy: -84.538874 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -17.043 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: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -256.417979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.417979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.590201 (E_RNA) where: Base-Base interactions energy: -188.122 where: short stacking energy: -73.183 Base-Backbone interact. energy: 1.411 local terms energy: -69.878774 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -9.202 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -261.951291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.951291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082821 (E_RNA) where: Base-Base interactions energy: -186.291 where: short stacking energy: -70.342 Base-Backbone interact. energy: 0.432 local terms energy: -76.223219 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -15.380 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: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -241.321607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.321607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.489355 (E_RNA) where: Base-Base interactions energy: -174.594 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.203 local terms energy: -66.691815 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -8.603 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -255.390587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.390587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.609523 (E_RNA) where: Base-Base interactions energy: -187.078 where: short stacking energy: -77.259 Base-Backbone interact. energy: 1.360 local terms energy: -69.891100 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -16.810 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -237.436537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.436537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.653582 (E_RNA) where: Base-Base interactions energy: -170.005 where: short stacking energy: -71.198 Base-Backbone interact. energy: 2.442 local terms energy: -70.090717 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -11.427 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: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -225.637487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.637487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.736908 (E_RNA) where: Base-Base interactions energy: -171.472 where: short stacking energy: -60.006 Base-Backbone interact. energy: -0.984 local terms energy: -53.281235 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -3.673 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -299.046754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.046754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.158098 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -89.473 Base-Backbone interact. energy: -1.009 local terms energy: -86.834608 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -22.262 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -282.466168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.466168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.476618 (E_RNA) where: Base-Base interactions energy: -203.310 where: short stacking energy: -85.403 Base-Backbone interact. energy: -0.075 local terms energy: -79.091720 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.010 (S_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: 306 Temperature: 1.000000 Total energy: -268.422757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.439318 (E_RNA) where: Base-Base interactions energy: -190.709 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.530 local terms energy: -77.200646 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -11.800 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: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -271.356065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.356065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.674400 (E_RNA) where: Base-Base interactions energy: -196.164 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.449 local terms energy: -75.061791 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -13.976 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -264.481796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.481796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.721686 (E_RNA) where: Base-Base interactions energy: -185.045 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.148 local terms energy: -79.528039 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -14.109 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -247.063613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.063613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.105876 (E_RNA) where: Base-Base interactions energy: -172.651 where: short stacking energy: -64.174 Base-Backbone interact. energy: 0.614 local terms energy: -75.068895 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -12.826 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -238.228181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.228181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.291057 (E_RNA) where: Base-Base interactions energy: -178.336 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.679 local terms energy: -59.275974 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -5.078 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -250.803583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.803583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.137020 (E_RNA) where: Base-Base interactions energy: -174.438 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.099 local terms energy: -76.599916 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -10.649 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -222.957774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.957774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.247753 (E_RNA) where: Base-Base interactions energy: -168.411 where: short stacking energy: -66.198 Base-Backbone interact. energy: 4.001 local terms energy: -58.837985 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -10.724 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -9.780 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -250.320419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.320419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.406062 (E_RNA) where: Base-Base interactions energy: -179.233 where: short stacking energy: -67.482 Base-Backbone interact. energy: -0.237 local terms energy: -70.936752 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -13.145 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -277.348130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.348130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.353366 (E_RNA) where: Base-Base interactions energy: -189.510 where: short stacking energy: -75.728 Base-Backbone interact. energy: -0.041 local terms energy: -87.801849 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -19.692 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -275.866866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.866866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.943013 (E_RNA) where: Base-Base interactions energy: -199.227 where: short stacking energy: -84.037 Base-Backbone interact. energy: -0.263 local terms energy: -76.452520 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.076 (S_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: 307 Temperature: 1.000000 Total energy: -282.791668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.791668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.841590 (E_RNA) where: Base-Base interactions energy: -195.781 where: short stacking energy: -73.960 Base-Backbone interact. energy: -0.085 local terms energy: -86.976239 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.050 (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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -267.928095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.928095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.988075 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -76.280 Base-Backbone interact. energy: -0.103 local terms energy: -81.593605 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -14.691 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: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -265.662689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.662689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.685334 (E_RNA) where: Base-Base interactions energy: -192.913 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.459 local terms energy: -72.313503 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -12.473 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: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -246.217298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.217298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.406992 (E_RNA) where: Base-Base interactions energy: -176.077 where: short stacking energy: -66.877 Base-Backbone interact. energy: -0.298 local terms energy: -70.032770 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -13.158 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -243.515216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.515216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.764507 (E_RNA) where: Base-Base interactions energy: -167.956 where: short stacking energy: -60.770 Base-Backbone interact. energy: 3.726 local terms energy: -79.534991 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -14.275 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -232.283019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.283019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.292844 (E_RNA) where: Base-Base interactions energy: -158.941 where: short stacking energy: -57.514 Base-Backbone interact. energy: -1.868 local terms energy: -71.483131 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.010 (S_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: 307 Temperature: 1.300000 Total energy: -249.639464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.639464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.796669 (E_RNA) where: Base-Base interactions energy: -181.194 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.208 local terms energy: -68.395285 where: bonds (distance) C4'-P energy: -3.457 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -16.553 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -237.474023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.474023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.520179 (E_RNA) where: Base-Base interactions energy: -163.441 where: short stacking energy: -62.346 Base-Backbone interact. energy: -0.387 local terms energy: -73.691851 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -11.536 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -285.110427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.110427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.110427 (E_RNA) where: Base-Base interactions energy: -204.418 where: short stacking energy: -82.732 Base-Backbone interact. energy: -1.093 local terms energy: -79.599535 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -17.199 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -275.486914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.486914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508090 (E_RNA) where: Base-Base interactions energy: -200.380 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.401 local terms energy: -74.726844 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -16.334 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -279.634099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.634099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.656157 (E_RNA) where: Base-Base interactions energy: -200.130 where: short stacking energy: -81.875 Base-Backbone interact. energy: -0.297 local terms energy: -79.228913 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -16.824 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: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -280.369899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.369899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.614284 (E_RNA) where: Base-Base interactions energy: -196.319 where: short stacking energy: -81.551 Base-Backbone interact. energy: -1.274 local terms energy: -83.020947 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -18.871 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -247.884873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.884873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.902428 (E_RNA) where: Base-Base interactions energy: -174.696 where: short stacking energy: -58.631 Base-Backbone interact. energy: -2.763 local terms energy: -70.443063 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -7.367 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -256.731045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.731045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.830497 (E_RNA) where: Base-Base interactions energy: -178.144 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.083 local terms energy: -78.603731 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -13.788 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -243.566991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.566991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.593174 (E_RNA) where: Base-Base interactions energy: -174.706 where: short stacking energy: -63.678 Base-Backbone interact. energy: -1.049 local terms energy: -67.838300 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -9.527 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -240.129236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.129236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.358689 (E_RNA) where: Base-Base interactions energy: -172.380 where: short stacking energy: -66.571 Base-Backbone interact. energy: -0.095 local terms energy: -67.883244 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -12.329 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -243.125988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.125988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.216889 (E_RNA) where: Base-Base interactions energy: -171.393 where: short stacking energy: -64.026 Base-Backbone interact. energy: -0.272 local terms energy: -71.552123 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -11.157 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -240.064058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.064058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.154620 (E_RNA) where: Base-Base interactions energy: -175.739 where: short stacking energy: -66.480 Base-Backbone interact. energy: -0.652 local terms energy: -63.763777 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -12.945 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -289.319679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.319679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.386165 (E_RNA) where: Base-Base interactions energy: -202.504 where: short stacking energy: -85.900 Base-Backbone interact. energy: 0.997 local terms energy: -87.878526 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -17.354 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -273.641855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.641855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.761871 (E_RNA) where: Base-Base interactions energy: -187.312 where: short stacking energy: -71.076 Base-Backbone interact. energy: -1.206 local terms energy: -85.243684 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -13.499 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -279.174147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.174147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.178261 (E_RNA) where: Base-Base interactions energy: -198.399 where: short stacking energy: -81.075 Base-Backbone interact. energy: -0.583 local terms energy: -80.196240 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -15.380 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -247.379950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.379950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.465917 (E_RNA) where: Base-Base interactions energy: -176.800 where: short stacking energy: -66.306 Base-Backbone interact. energy: 1.755 local terms energy: -72.420870 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -9.188 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -273.236474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.236474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.509549 (E_RNA) where: Base-Base interactions energy: -191.029 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.132 local terms energy: -82.349016 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -20.234 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -244.513158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.513158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.654372 (E_RNA) where: Base-Base interactions energy: -178.823 where: short stacking energy: -66.213 Base-Backbone interact. energy: -0.062 local terms energy: -65.770094 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -10.766 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -233.752820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.752820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.970639 (E_RNA) where: Base-Base interactions energy: -174.835 where: short stacking energy: -71.693 Base-Backbone interact. energy: 0.038 local terms energy: -59.173880 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -10.548 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -245.809445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.809445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.940489 (E_RNA) where: Base-Base interactions energy: -173.593 where: short stacking energy: -64.084 Base-Backbone interact. energy: 0.510 local terms energy: -72.856803 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -13.431 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -235.166699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.166699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.209737 (E_RNA) where: Base-Base interactions energy: -174.204 where: short stacking energy: -67.792 Base-Backbone interact. energy: -0.819 local terms energy: -60.186404 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -7.535 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -232.010858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.010858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.328576 (E_RNA) where: Base-Base interactions energy: -161.562 where: short stacking energy: -56.076 Base-Backbone interact. energy: -0.323 local terms energy: -70.443768 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -11.311 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -294.248402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.248402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.308434 (E_RNA) where: Base-Base interactions energy: -205.724 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.210 local terms energy: -88.373797 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -18.696 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -281.331966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.331966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.496495 (E_RNA) where: Base-Base interactions energy: -193.406 where: short stacking energy: -79.547 Base-Backbone interact. energy: -0.705 local terms energy: -87.385177 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -18.171 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -256.758621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.758621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.858518 (E_RNA) where: Base-Base interactions energy: -182.266 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.712 local terms energy: -73.879982 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -9.888 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -264.490377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.490377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.490377 (E_RNA) where: Base-Base interactions energy: -180.813 where: short stacking energy: -71.597 Base-Backbone interact. energy: -1.206 local terms energy: -82.471278 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -17.190 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -243.812125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.812125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.819984 (E_RNA) where: Base-Base interactions energy: -174.323 where: short stacking energy: -67.643 Base-Backbone interact. energy: 0.426 local terms energy: -69.922720 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -11.302 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -255.750736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.750736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.764034 (E_RNA) where: Base-Base interactions energy: -184.230 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.217 local terms energy: -71.316861 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -10.225 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -246.269304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.269304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.290758 (E_RNA) where: Base-Base interactions energy: -169.217 where: short stacking energy: -66.220 Base-Backbone interact. energy: -0.010 local terms energy: -77.063557 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -12.463 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -237.704928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.704928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.720826 (E_RNA) where: Base-Base interactions energy: -175.023 where: short stacking energy: -63.145 Base-Backbone interact. energy: 0.073 local terms energy: -62.770375 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.016 (S_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: 310 Temperature: 1.300000 Total energy: -231.041289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.041289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.254871 (E_RNA) where: Base-Base interactions energy: -164.009 where: short stacking energy: -62.161 Base-Backbone interact. energy: -0.760 local terms energy: -66.485960 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -9.525 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -15.317 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -226.055910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.055910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.227494 (E_RNA) where: Base-Base interactions energy: -173.192 where: short stacking energy: -64.375 Base-Backbone interact. energy: 1.168 local terms energy: -54.203838 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -7.649 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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -296.112783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.112783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.174855 (E_RNA) where: Base-Base interactions energy: -205.953 where: short stacking energy: -87.025 Base-Backbone interact. energy: -3.212 local terms energy: -87.009361 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -18.515 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -287.650253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.650253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.650253 (E_RNA) where: Base-Base interactions energy: -202.508 where: short stacking energy: -77.440 Base-Backbone interact. energy: -0.141 local terms energy: -85.001830 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -17.648 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -254.400887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.400887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.571628 (E_RNA) where: Base-Base interactions energy: -178.566 where: short stacking energy: -66.682 Base-Backbone interact. energy: -0.106 local terms energy: -75.899251 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -11.604 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -256.681271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.681271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.725634 (E_RNA) where: Base-Base interactions energy: -175.368 where: short stacking energy: -71.593 Base-Backbone interact. energy: 0.066 local terms energy: -81.423207 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.044 (S_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: 311 Temperature: 1.100000 Total energy: -266.361210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.361210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.397011 (E_RNA) where: Base-Base interactions energy: -183.294 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.329 local terms energy: -82.774091 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -10.275 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -254.160513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.160513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.162395 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -72.947 Base-Backbone interact. energy: -0.618 local terms energy: -72.771875 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.002 (S_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: 311 Temperature: 1.200000 Total energy: -256.546115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.546115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.573748 (E_RNA) where: Base-Base interactions energy: -183.544 where: short stacking energy: -74.884 Base-Backbone interact. energy: -0.711 local terms energy: -72.318567 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -14.901 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -250.134904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.134904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.139078 (E_RNA) where: Base-Base interactions energy: -179.459 where: short stacking energy: -70.552 Base-Backbone interact. energy: 0.364 local terms energy: -71.044282 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -10.052 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -239.061977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.061977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.093849 (E_RNA) where: Base-Base interactions energy: -171.858 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.774 local terms energy: -66.462156 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -7.696 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -249.171862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.171862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.212129 (E_RNA) where: Base-Base interactions energy: -178.157 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.080 local terms energy: -70.975601 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -12.850 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -298.258577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.258577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.268065 (E_RNA) where: Base-Base interactions energy: -212.116 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.477 local terms energy: -85.675557 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.009 (S_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: 312 Temperature: 0.950000 Total energy: -281.444054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.444054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.444054 (E_RNA) where: Base-Base interactions energy: -195.849 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.841 local terms energy: -84.754908 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -19.782 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -262.133576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.133576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.133576 (E_RNA) where: Base-Base interactions energy: -190.519 where: short stacking energy: -72.058 Base-Backbone interact. energy: -2.305 local terms energy: -69.309898 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -10.411 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: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -260.296783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.296783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.304294 (E_RNA) where: Base-Base interactions energy: -183.854 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.388 local terms energy: -76.061503 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -15.840 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -273.720507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.720507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.776384 (E_RNA) where: Base-Base interactions energy: -189.051 where: short stacking energy: -77.215 Base-Backbone interact. energy: -0.182 local terms energy: -84.543191 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -16.678 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -255.357915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.357915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.447169 (E_RNA) where: Base-Base interactions energy: -187.532 where: short stacking energy: -69.876 Base-Backbone interact. energy: -1.141 local terms energy: -66.774534 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -10.620 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -266.713071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.713071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.822901 (E_RNA) where: Base-Base interactions energy: -195.841 where: short stacking energy: -80.362 Base-Backbone interact. energy: -0.126 local terms energy: -70.856320 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -17.242 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -246.803260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.803260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.803260 (E_RNA) where: Base-Base interactions energy: -182.532 where: short stacking energy: -69.607 Base-Backbone interact. energy: -0.189 local terms energy: -64.083069 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -10.506 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -228.504816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.504816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.625386 (E_RNA) where: Base-Base interactions energy: -161.840 where: short stacking energy: -59.007 Base-Backbone interact. energy: 1.675 local terms energy: -68.459981 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -7.843 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -239.285842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.285842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.411439 (E_RNA) where: Base-Base interactions energy: -184.846 where: short stacking energy: -76.383 Base-Backbone interact. energy: 2.272 local terms energy: -56.837399 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -9.642 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -8.777 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -295.823684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.823684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.825073 (E_RNA) where: Base-Base interactions energy: -211.000 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.135 local terms energy: -84.690117 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.001 (S_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: 313 Temperature: 0.950000 Total energy: -270.770860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.770860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.801718 (E_RNA) where: Base-Base interactions energy: -196.254 where: short stacking energy: -74.772 Base-Backbone interact. energy: 0.173 local terms energy: -74.720526 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -14.774 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: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -282.849122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.849122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.855250 (E_RNA) where: Base-Base interactions energy: -195.111 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.134 local terms energy: -87.609375 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.006 (S_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: 313 Temperature: 1.050000 Total energy: -280.036846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.036846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.164669 (E_RNA) where: Base-Base interactions energy: -197.587 where: short stacking energy: -73.886 Base-Backbone interact. energy: -0.373 local terms energy: -82.205184 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -18.197 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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -261.942585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.942585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.061604 (E_RNA) where: Base-Base interactions energy: -184.888 where: short stacking energy: -70.441 Base-Backbone interact. energy: 0.317 local terms energy: -77.490115 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -15.981 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: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -256.887806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.887806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.026691 (E_RNA) where: Base-Base interactions energy: -183.534 where: short stacking energy: -73.072 Base-Backbone interact. energy: -0.053 local terms energy: -73.439124 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -14.417 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: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -247.914873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.914873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.992089 (E_RNA) where: Base-Base interactions energy: -188.680 where: short stacking energy: -65.005 Base-Backbone interact. energy: -1.120 local terms energy: -58.192121 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -9.738 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -235.047471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.047471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.124820 (E_RNA) where: Base-Base interactions energy: -172.725 where: short stacking energy: -64.931 Base-Backbone interact. energy: 4.254 local terms energy: -66.654212 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -8.075 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -239.584921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.584921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.655408 (E_RNA) where: Base-Base interactions energy: -167.924 where: short stacking energy: -61.597 Base-Backbone interact. energy: 0.564 local terms energy: -72.295287 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -10.501 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -220.041686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.041686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.073790 (E_RNA) where: Base-Base interactions energy: -158.991 where: short stacking energy: -55.935 Base-Backbone interact. energy: -1.334 local terms energy: -59.748515 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -3.967 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -9.940 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -281.355736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.355736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.387186 (E_RNA) where: Base-Base interactions energy: -191.087 where: short stacking energy: -74.480 Base-Backbone interact. energy: -1.717 local terms energy: -88.582879 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -15.330 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: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -265.919941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.919941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.948003 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -72.170 Base-Backbone interact. energy: -0.568 local terms energy: -79.166245 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -10.190 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: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -282.898673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.898673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.055731 (E_RNA) where: Base-Base interactions energy: -199.294 where: short stacking energy: -82.189 Base-Backbone interact. energy: -1.814 local terms energy: -81.948108 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -20.139 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: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -271.399321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.399321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.408035 (E_RNA) where: Base-Base interactions energy: -197.846 where: short stacking energy: -83.759 Base-Backbone interact. energy: 2.445 local terms energy: -76.007534 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.009 (S_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: 314 Temperature: 1.100000 Total energy: -270.720564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.720564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.829931 (E_RNA) where: Base-Base interactions energy: -196.893 where: short stacking energy: -82.664 Base-Backbone interact. energy: -0.192 local terms energy: -73.744591 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -16.916 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: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -267.130162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.130162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.527893 (E_RNA) where: Base-Base interactions energy: -196.360 where: short stacking energy: -81.409 Base-Backbone interact. energy: 0.216 local terms energy: -71.384127 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -14.189 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -242.038826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.038826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.040859 (E_RNA) where: Base-Base interactions energy: -179.551 where: short stacking energy: -66.598 Base-Backbone interact. energy: -1.277 local terms energy: -61.212964 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.002 (S_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: 314 Temperature: 1.250000 Total energy: -239.974963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.974963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.050241 (E_RNA) where: Base-Base interactions energy: -163.694 where: short stacking energy: -61.839 Base-Backbone interact. energy: -1.593 local terms energy: -74.763481 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -14.164 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -231.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.715676 (E_RNA) where: Base-Base interactions energy: -176.194 where: short stacking energy: -62.932 Base-Backbone interact. energy: -0.301 local terms energy: -55.221169 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -6.393 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -223.358618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.358618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.661535 (E_RNA) where: Base-Base interactions energy: -164.378 where: short stacking energy: -65.776 Base-Backbone interact. energy: 2.356 local terms energy: -61.639884 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -8.914 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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -279.205011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.205011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.356334 (E_RNA) where: Base-Base interactions energy: -202.285 where: short stacking energy: -82.459 Base-Backbone interact. energy: -0.954 local terms energy: -76.117183 where: bonds (distance) C4'-P energy: -6.651 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -20.474 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -284.559396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.559396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.591625 (E_RNA) where: Base-Base interactions energy: -198.236 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.035 local terms energy: -86.320214 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -17.895 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: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -263.930720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.930720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.026741 (E_RNA) where: Base-Base interactions energy: -191.849 where: short stacking energy: -76.236 Base-Backbone interact. energy: 1.184 local terms energy: -73.362186 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -10.771 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: 315 Temperature: 1.050000 Total energy: -266.934393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.934393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.186501 (E_RNA) where: Base-Base interactions energy: -191.410 where: short stacking energy: -79.101 Base-Backbone interact. energy: -0.509 local terms energy: -75.266955 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -18.956 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -264.825848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.825848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.910672 (E_RNA) where: Base-Base interactions energy: -184.588 where: short stacking energy: -70.374 Base-Backbone interact. energy: -0.653 local terms energy: -79.669968 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -16.144 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -243.946471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.946471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.050682 (E_RNA) where: Base-Base interactions energy: -177.043 where: short stacking energy: -69.700 Base-Backbone interact. energy: 4.810 local terms energy: -71.817893 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -12.330 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -262.958165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.958165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.017084 (E_RNA) where: Base-Base interactions energy: -186.401 where: short stacking energy: -71.718 Base-Backbone interact. energy: -0.625 local terms energy: -75.991511 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -14.517 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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -263.160154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.160154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.222233 (E_RNA) where: Base-Base interactions energy: -187.437 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.007 local terms energy: -75.777705 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -17.338 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -247.825097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.825097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.074172 (E_RNA) where: Base-Base interactions energy: -180.818 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.012 local terms energy: -67.244983 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -17.512 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -232.148228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.148228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149105 (E_RNA) where: Base-Base interactions energy: -172.537 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.428 local terms energy: -59.184528 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -295.147773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.147773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.177471 (E_RNA) where: Base-Base interactions energy: -206.540 where: short stacking energy: -85.859 Base-Backbone interact. energy: -0.256 local terms energy: -88.381232 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -21.001 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -287.767585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.767585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.804864 (E_RNA) where: Base-Base interactions energy: -207.497 where: short stacking energy: -80.643 Base-Backbone interact. energy: -0.655 local terms energy: -79.652920 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.037 (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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -276.735019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.735019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.808219 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -77.358 Base-Backbone interact. energy: 0.845 local terms energy: -76.256874 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -17.836 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -256.432913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.432913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.579562 (E_RNA) where: Base-Base interactions energy: -187.159 where: short stacking energy: -69.905 Base-Backbone interact. energy: -1.259 local terms energy: -68.161093 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -8.959 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -254.146291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.146291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.146291 (E_RNA) where: Base-Base interactions energy: -186.027 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.149 local terms energy: -67.970492 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -8.024 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -276.113649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.113649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.172908 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.508 local terms energy: -76.262801 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -16.553 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: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -253.315008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.315008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.398694 (E_RNA) where: Base-Base interactions energy: -180.966 where: short stacking energy: -72.124 Base-Backbone interact. energy: -0.249 local terms energy: -72.183690 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -15.615 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: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -245.985475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.985475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.041049 (E_RNA) where: Base-Base interactions energy: -173.297 where: short stacking energy: -65.465 Base-Backbone interact. energy: 3.682 local terms energy: -76.426131 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -12.506 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -241.598165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.598165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.600582 (E_RNA) where: Base-Base interactions energy: -173.952 where: short stacking energy: -66.637 Base-Backbone interact. energy: -0.892 local terms energy: -66.756546 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.002 (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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -234.411077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.411077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.535775 (E_RNA) where: Base-Base interactions energy: -166.195 where: short stacking energy: -61.863 Base-Backbone interact. energy: -0.464 local terms energy: -67.876018 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -8.787 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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -293.122045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.122045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.284426 (E_RNA) where: Base-Base interactions energy: -204.819 where: short stacking energy: -86.802 Base-Backbone interact. energy: -0.387 local terms energy: -88.077765 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -17.754 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -279.814525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.814525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.937188 (E_RNA) where: Base-Base interactions energy: -194.906 where: short stacking energy: -80.702 Base-Backbone interact. energy: -1.094 local terms energy: -83.936798 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -19.356 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -285.620380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.620380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.620380 (E_RNA) where: Base-Base interactions energy: -205.966 where: short stacking energy: -84.826 Base-Backbone interact. energy: -0.235 local terms energy: -79.419202 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -19.982 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: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -265.372610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.372610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.498207 (E_RNA) where: Base-Base interactions energy: -190.005 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.137 local terms energy: -75.356015 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -12.854 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -261.482762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.482762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.551912 (E_RNA) where: Base-Base interactions energy: -186.743 where: short stacking energy: -74.253 Base-Backbone interact. energy: -1.239 local terms energy: -73.570292 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -11.211 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -257.321761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.321761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.474371 (E_RNA) where: Base-Base interactions energy: -181.740 where: short stacking energy: -74.234 Base-Backbone interact. energy: -0.254 local terms energy: -75.479727 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -11.673 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -256.205560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.205560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230025 (E_RNA) where: Base-Base interactions energy: -181.674 where: short stacking energy: -69.634 Base-Backbone interact. energy: -0.569 local terms energy: -73.987518 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -14.765 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -239.933660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.933660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.214202 (E_RNA) where: Base-Base interactions energy: -172.731 where: short stacking energy: -69.707 Base-Backbone interact. energy: 0.919 local terms energy: -68.402140 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -10.070 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: 317 Temperature: 1.300000 Total energy: -249.354831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.354831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.533696 (E_RNA) where: Base-Base interactions energy: -182.580 where: short stacking energy: -72.646 Base-Backbone interact. energy: 1.277 local terms energy: -68.231360 where: bonds (distance) C4'-P energy: -10.173 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -16.374 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -242.412229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.412229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.455539 (E_RNA) where: Base-Base interactions energy: -173.615 where: short stacking energy: -64.992 Base-Backbone interact. energy: -1.263 local terms energy: -67.577014 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -11.745 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -291.143122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.143122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.159423 (E_RNA) where: Base-Base interactions energy: -198.968 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.984 local terms energy: -91.207458 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.016 (S_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: 318 Temperature: 0.950000 Total energy: -286.082898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.082898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.160871 (E_RNA) where: Base-Base interactions energy: -197.623 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.447 local terms energy: -88.090599 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -20.712 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -282.335212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.335212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.345462 (E_RNA) where: Base-Base interactions energy: -193.711 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.434 local terms energy: -88.199666 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.010 (S_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: 318 Temperature: 1.050000 Total energy: -251.901949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.901949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.987395 (E_RNA) where: Base-Base interactions energy: -176.104 where: short stacking energy: -64.684 Base-Backbone interact. energy: -2.303 local terms energy: -73.580263 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -10.575 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: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -258.627378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.627378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.009711 (E_RNA) where: Base-Base interactions energy: -182.893 where: short stacking energy: -68.785 Base-Backbone interact. energy: -1.013 local terms energy: -75.104515 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -10.726 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -250.383368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.383368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.825879 (E_RNA) where: Base-Base interactions energy: -181.282 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.354 local terms energy: -69.189540 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -10.226 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -254.819321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.819321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.819321 (E_RNA) where: Base-Base interactions energy: -182.815 where: short stacking energy: -68.714 Base-Backbone interact. energy: -0.301 local terms energy: -71.702992 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -12.542 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -233.037199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.037199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.128441 (E_RNA) where: Base-Base interactions energy: -177.487 where: short stacking energy: -63.210 Base-Backbone interact. energy: 1.782 local terms energy: -57.423300 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -11.403 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -244.289494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.289494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.659404 (E_RNA) where: Base-Base interactions energy: -164.593 where: short stacking energy: -62.351 Base-Backbone interact. energy: -0.274 local terms energy: -79.792488 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -12.000 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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -227.054464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.054464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.156356 (E_RNA) where: Base-Base interactions energy: -166.862 where: short stacking energy: -61.686 Base-Backbone interact. energy: -0.417 local terms energy: -59.876898 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -7.083 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -295.360154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.360154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.392730 (E_RNA) where: Base-Base interactions energy: -205.473 where: short stacking energy: -82.597 Base-Backbone interact. energy: -0.228 local terms energy: -89.691770 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -23.011 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -289.573155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.573155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.598944 (E_RNA) where: Base-Base interactions energy: -196.500 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.414 local terms energy: -92.685181 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -22.528 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: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -284.338847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.338847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.402932 (E_RNA) where: Base-Base interactions energy: -197.119 where: short stacking energy: -80.973 Base-Backbone interact. energy: -0.071 local terms energy: -87.213040 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -19.910 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -264.664278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.664278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.807754 (E_RNA) where: Base-Base interactions energy: -178.586 where: short stacking energy: -69.275 Base-Backbone interact. energy: -0.164 local terms energy: -86.057450 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -15.120 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -248.607489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.607489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.800464 (E_RNA) where: Base-Base interactions energy: -179.519 where: short stacking energy: -73.644 Base-Backbone interact. energy: 3.216 local terms energy: -72.497590 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -11.440 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -255.250364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.250364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.322220 (E_RNA) where: Base-Base interactions energy: -179.599 where: short stacking energy: -67.152 Base-Backbone interact. energy: -0.224 local terms energy: -75.498490 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -10.548 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -242.765747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.765747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.840496 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.615 local terms energy: -75.267534 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -9.363 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -246.041056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.041056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.226493 (E_RNA) where: Base-Base interactions energy: -178.212 where: short stacking energy: -63.493 Base-Backbone interact. energy: -0.475 local terms energy: -67.538889 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -7.999 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -238.189847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.189847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.271097 (E_RNA) where: Base-Base interactions energy: -172.427 where: short stacking energy: -61.487 Base-Backbone interact. energy: -0.026 local terms energy: -65.817801 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -7.295 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: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -240.383364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.383364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.821267 (E_RNA) where: Base-Base interactions energy: -166.776 where: short stacking energy: -61.901 Base-Backbone interact. energy: -0.516 local terms energy: -73.529232 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -14.655 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -283.759776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.759776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.805797 (E_RNA) where: Base-Base interactions energy: -209.063 where: short stacking energy: -78.577 Base-Backbone interact. energy: 0.183 local terms energy: -74.926588 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -12.493 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -280.864820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.864820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.885058 (E_RNA) where: Base-Base interactions energy: -201.481 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.691 local terms energy: -78.713404 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -14.531 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: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -265.952410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.952410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.120215 (E_RNA) where: Base-Base interactions energy: -183.633 where: short stacking energy: -76.687 Base-Backbone interact. energy: -0.741 local terms energy: -81.746468 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -14.718 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -286.110338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.110338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.122562 (E_RNA) where: Base-Base interactions energy: -201.609 where: short stacking energy: -81.550 Base-Backbone interact. energy: -0.210 local terms energy: -84.303391 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -17.154 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: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -258.403118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.403118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.403118 (E_RNA) where: Base-Base interactions energy: -190.155 where: short stacking energy: -73.659 Base-Backbone interact. energy: -0.002 local terms energy: -68.246119 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -15.132 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -245.440803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.440803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.171629 (E_RNA) where: Base-Base interactions energy: -174.959 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.630 local terms energy: -70.582824 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -8.960 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -244.104118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.104118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.319629 (E_RNA) where: Base-Base interactions energy: -176.583 where: short stacking energy: -69.281 Base-Backbone interact. energy: -0.636 local terms energy: -67.100797 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -11.233 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -247.096741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.096741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.134006 (E_RNA) where: Base-Base interactions energy: -177.160 where: short stacking energy: -68.135 Base-Backbone interact. energy: -0.451 local terms energy: -69.523350 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.037 (S_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: 320 Temperature: 1.300000 Total energy: -241.829295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.829295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.914724 (E_RNA) where: Base-Base interactions energy: -172.278 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.409 local terms energy: -69.227889 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -10.989 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -239.299955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.299955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.485196 (E_RNA) where: Base-Base interactions energy: -171.493 where: short stacking energy: -65.705 Base-Backbone interact. energy: 0.125 local terms energy: -68.117254 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -8.044 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -292.349228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.349228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.355196 (E_RNA) where: Base-Base interactions energy: -208.451 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.911 local terms energy: -82.992948 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.006 (S_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: 321 Temperature: 0.950000 Total energy: -275.007175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.007175 (E_RNA) where: Base-Base interactions energy: -194.959 where: short stacking energy: -77.700 Base-Backbone interact. energy: 0.400 local terms energy: -80.447494 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -13.858 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -258.021998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.021998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.030381 (E_RNA) where: Base-Base interactions energy: -189.962 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.265 local terms energy: -67.802594 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -9.743 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -274.167723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.167723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.167723 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.099 local terms energy: -78.290342 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -15.477 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -265.542246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.542246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.597658 (E_RNA) where: Base-Base interactions energy: -184.133 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.546 local terms energy: -80.918102 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -12.180 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -254.372176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.372176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.418926 (E_RNA) where: Base-Base interactions energy: -181.277 where: short stacking energy: -69.066 Base-Backbone interact. energy: -0.285 local terms energy: -72.857390 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -9.197 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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -244.780747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.780747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.800848 (E_RNA) where: Base-Base interactions energy: -177.788 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.332 local terms energy: -66.681003 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -10.471 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -249.569152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.569152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.831207 (E_RNA) where: Base-Base interactions energy: -180.213 where: short stacking energy: -72.465 Base-Backbone interact. energy: -0.806 local terms energy: -68.811476 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -13.344 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -239.239747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.239747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.409112 (E_RNA) where: Base-Base interactions energy: -175.022 where: short stacking energy: -67.636 Base-Backbone interact. energy: -0.362 local terms energy: -64.025519 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -11.088 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -242.841123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.841123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.992734 (E_RNA) where: Base-Base interactions energy: -168.689 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.329 local terms energy: -73.974127 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -9.046 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -291.632065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.632065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.681355 (E_RNA) where: Base-Base interactions energy: -197.947 where: short stacking energy: -83.392 Base-Backbone interact. energy: -0.788 local terms energy: -92.945534 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.049 (S_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: 322 Temperature: 0.950000 Total energy: -282.048822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.048822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.281379 (E_RNA) where: Base-Base interactions energy: -189.925 where: short stacking energy: -86.138 Base-Backbone interact. energy: -0.722 local terms energy: -91.634188 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -22.302 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: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -275.895305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.895305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.009254 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.192 local terms energy: -81.109416 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -16.638 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -259.394719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.394719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.557653 (E_RNA) where: Base-Base interactions energy: -178.717 where: short stacking energy: -75.861 Base-Backbone interact. energy: -1.159 local terms energy: -79.681539 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -18.894 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: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -267.141519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.141519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.284681 (E_RNA) where: Base-Base interactions energy: -191.331 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.171 local terms energy: -75.783286 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -16.545 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: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -252.697319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.697319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.719201 (E_RNA) where: Base-Base interactions energy: -183.724 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.521 local terms energy: -68.473821 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -11.474 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -256.112594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.112594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.221627 (E_RNA) where: Base-Base interactions energy: -175.411 where: short stacking energy: -63.166 Base-Backbone interact. energy: 0.167 local terms energy: -80.977984 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -17.936 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -236.726210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.264380 (E_RNA) where: Base-Base interactions energy: -170.581 where: short stacking energy: -67.013 Base-Backbone interact. energy: -2.541 local terms energy: -64.141988 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -7.977 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -232.289908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.289908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.540570 (E_RNA) where: Base-Base interactions energy: -164.768 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.186 local terms energy: -67.586633 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -13.890 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -230.907480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.907480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.968003 (E_RNA) where: Base-Base interactions energy: -170.039 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.444 local terms energy: -60.484649 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -9.031 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -287.768652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.768652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.863946 (E_RNA) where: Base-Base interactions energy: -203.833 where: short stacking energy: -84.740 Base-Backbone interact. energy: 0.840 local terms energy: -84.871179 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -15.585 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -278.868490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.868490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.904290 (E_RNA) where: Base-Base interactions energy: -195.142 where: short stacking energy: -78.931 Base-Backbone interact. energy: 0.006 local terms energy: -83.768256 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -21.323 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -275.567629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.567629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.771436 (E_RNA) where: Base-Base interactions energy: -191.613 where: short stacking energy: -72.458 Base-Backbone interact. energy: -1.479 local terms energy: -82.679580 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -15.006 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -272.145221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.145221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.393994 (E_RNA) where: Base-Base interactions energy: -190.895 where: short stacking energy: -79.444 Base-Backbone interact. energy: -0.397 local terms energy: -81.102118 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -18.567 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -257.552023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.552023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.566583 (E_RNA) where: Base-Base interactions energy: -185.175 where: short stacking energy: -70.783 Base-Backbone interact. energy: 0.447 local terms energy: -72.839512 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 0.015 (S_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: 323 Temperature: 1.150000 Total energy: -251.291074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.291074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.469487 (E_RNA) where: Base-Base interactions energy: -184.913 where: short stacking energy: -70.238 Base-Backbone interact. energy: 1.179 local terms energy: -67.735668 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -9.221 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -242.608902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.608902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.659904 (E_RNA) where: Base-Base interactions energy: -177.036 where: short stacking energy: -65.366 Base-Backbone interact. energy: -1.674 local terms energy: -63.949334 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -8.384 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: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -252.388873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.388873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.534258 (E_RNA) where: Base-Base interactions energy: -181.610 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.289 local terms energy: -70.635657 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -11.105 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -241.025686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.025686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.258215 (E_RNA) where: Base-Base interactions energy: -172.584 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.555 local terms energy: -68.119072 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -10.086 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -225.431192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.431192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.524471 (E_RNA) where: Base-Base interactions energy: -173.108 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.697 local terms energy: -51.719530 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -7.140 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -295.442123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.508682 (E_RNA) where: Base-Base interactions energy: -211.773 where: short stacking energy: -84.397 Base-Backbone interact. energy: -0.531 local terms energy: -83.204570 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -18.438 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: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -285.828023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.828023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.915012 (E_RNA) where: Base-Base interactions energy: -204.074 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.154 local terms energy: -81.687334 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -18.548 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -286.646550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.646550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.693188 (E_RNA) where: Base-Base interactions energy: -195.916 where: short stacking energy: -79.401 Base-Backbone interact. energy: -0.137 local terms energy: -90.640009 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -16.811 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -273.314147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.314147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.510765 (E_RNA) where: Base-Base interactions energy: -192.775 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.133 local terms energy: -80.602108 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -13.331 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: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -274.175959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.175959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.240098 (E_RNA) where: Base-Base interactions energy: -190.835 where: short stacking energy: -78.171 Base-Backbone interact. energy: 0.025 local terms energy: -83.430503 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -20.426 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -250.953675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.953675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.049816 (E_RNA) where: Base-Base interactions energy: -186.049 where: short stacking energy: -73.884 Base-Backbone interact. energy: -1.307 local terms energy: -63.693174 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -11.113 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -256.337976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.337976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.501059 (E_RNA) where: Base-Base interactions energy: -182.388 where: short stacking energy: -73.856 Base-Backbone interact. energy: -0.835 local terms energy: -73.278664 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -13.881 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -248.861743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.861743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.909902 (E_RNA) where: Base-Base interactions energy: -176.752 where: short stacking energy: -64.782 Base-Backbone interact. energy: -0.879 local terms energy: -71.278552 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -8.185 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -238.948086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.948086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.153132 (E_RNA) where: Base-Base interactions energy: -175.484 where: short stacking energy: -66.309 Base-Backbone interact. energy: 0.745 local terms energy: -64.413584 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -12.532 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: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -225.652243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.652243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.736029 (E_RNA) where: Base-Base interactions energy: -163.597 where: short stacking energy: -59.489 Base-Backbone interact. energy: -0.832 local terms energy: -61.306997 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -8.677 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -299.066902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.066902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.149429 (E_RNA) where: Base-Base interactions energy: -215.995 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.089 local terms energy: -83.065536 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -19.832 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: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -288.601869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.601869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.680648 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.504 local terms energy: -86.034134 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -14.911 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -278.313980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.313980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.610554 (E_RNA) where: Base-Base interactions energy: -197.813 where: short stacking energy: -78.638 Base-Backbone interact. energy: -0.082 local terms energy: -80.715148 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -16.411 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: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -265.020152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.020152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.047779 (E_RNA) where: Base-Base interactions energy: -191.321 where: short stacking energy: -80.400 Base-Backbone interact. energy: -0.002 local terms energy: -73.724620 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -18.597 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -265.220721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.220721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.267535 (E_RNA) where: Base-Base interactions energy: -187.788 where: short stacking energy: -70.614 Base-Backbone interact. energy: -0.044 local terms energy: -77.434879 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -14.822 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -254.430945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.430945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.717278 (E_RNA) where: Base-Base interactions energy: -172.988 where: short stacking energy: -69.367 Base-Backbone interact. energy: 0.535 local terms energy: -82.264235 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -15.500 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -241.312622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.312622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.434078 (E_RNA) where: Base-Base interactions energy: -176.843 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.148 local terms energy: -64.443391 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -9.923 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -234.178579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.178579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.250413 (E_RNA) where: Base-Base interactions energy: -164.574 where: short stacking energy: -59.099 Base-Backbone interact. energy: -1.438 local terms energy: -68.237979 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -4.585 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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -233.517887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.517887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.655175 (E_RNA) where: Base-Base interactions energy: -167.493 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.758 local terms energy: -65.403984 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -4.992 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -225.372373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.372373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.847142 (E_RNA) where: Base-Base interactions energy: -165.967 where: short stacking energy: -64.721 Base-Backbone interact. energy: 0.024 local terms energy: -59.904510 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -10.279 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -8.862 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -293.306387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.306387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.309483 (E_RNA) where: Base-Base interactions energy: -206.182 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.578 local terms energy: -86.549363 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.003 (S_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: 326 Temperature: 0.950000 Total energy: -282.247178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.247178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.255467 (E_RNA) where: Base-Base interactions energy: -195.247 where: short stacking energy: -77.285 Base-Backbone interact. energy: -0.719 local terms energy: -86.289125 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -13.626 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: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -280.100029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.100029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.100029 (E_RNA) where: Base-Base interactions energy: -201.787 where: short stacking energy: -69.738 Base-Backbone interact. energy: -0.227 local terms energy: -78.086679 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -13.187 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: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -266.167820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.167820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.181258 (E_RNA) where: Base-Base interactions energy: -189.503 where: short stacking energy: -70.666 Base-Backbone interact. energy: -0.256 local terms energy: -76.422944 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -13.901 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: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -265.713868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.713868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.009977 (E_RNA) where: Base-Base interactions energy: -191.813 where: short stacking energy: -77.553 Base-Backbone interact. energy: -0.989 local terms energy: -73.208071 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -12.868 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -271.710606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.710606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.740363 (E_RNA) where: Base-Base interactions energy: -186.591 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.251 local terms energy: -84.897722 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -22.824 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: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -245.789805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.789805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.836252 (E_RNA) where: Base-Base interactions energy: -181.771 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.131 local terms energy: -63.934594 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -9.534 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -242.506303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.506303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.741613 (E_RNA) where: Base-Base interactions energy: -172.572 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.424 local terms energy: -69.745736 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -15.575 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -232.765854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.765854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.849773 (E_RNA) where: Base-Base interactions energy: -167.859 where: short stacking energy: -66.794 Base-Backbone interact. energy: -1.049 local terms energy: -63.941238 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -8.271 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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -226.009016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.009016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.194216 (E_RNA) where: Base-Base interactions energy: -169.206 where: short stacking energy: -66.398 Base-Backbone interact. energy: 0.483 local terms energy: -57.471708 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -9.050 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: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -287.849517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.849517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.920896 (E_RNA) where: Base-Base interactions energy: -203.942 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.954 local terms energy: -83.024776 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -17.510 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -288.599197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.599197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.633978 (E_RNA) where: Base-Base interactions energy: -205.259 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.161 local terms energy: -83.214185 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -15.992 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: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -281.387856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.387856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.446215 (E_RNA) where: Base-Base interactions energy: -201.192 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.382 local terms energy: -79.872125 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -16.090 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -268.698986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.698986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.747113 (E_RNA) where: Base-Base interactions energy: -189.340 where: short stacking energy: -75.331 Base-Backbone interact. energy: -1.004 local terms energy: -78.402791 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -16.259 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -257.417214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.417214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.545120 (E_RNA) where: Base-Base interactions energy: -180.569 where: short stacking energy: -72.142 Base-Backbone interact. energy: -0.344 local terms energy: -76.632413 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -8.628 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -261.083350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.083350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.171238 (E_RNA) where: Base-Base interactions energy: -188.265 where: short stacking energy: -70.078 Base-Backbone interact. energy: -0.619 local terms energy: -72.287417 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -10.837 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -249.092363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.092363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.173581 (E_RNA) where: Base-Base interactions energy: -172.425 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.464 local terms energy: -76.284197 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -13.091 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -228.484657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.484657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.722773 (E_RNA) where: Base-Base interactions energy: -160.186 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.802 local terms energy: -67.734098 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -8.729 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: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -250.389810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.389810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.403312 (E_RNA) where: Base-Base interactions energy: -180.238 where: short stacking energy: -68.589 Base-Backbone interact. energy: -0.453 local terms energy: -69.712028 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.014 (S_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: 327 Temperature: 1.350000 Total energy: -224.782772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.782772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.802531 (E_RNA) where: Base-Base interactions energy: -172.698 where: short stacking energy: -71.251 Base-Backbone interact. energy: -1.219 local terms energy: -50.885731 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -9.269 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -291.330145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.330145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.366982 (E_RNA) where: Base-Base interactions energy: -202.792 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.406 local terms energy: -88.168293 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.037 (S_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: 328 Temperature: 0.950000 Total energy: -283.092386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.092386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.115437 (E_RNA) where: Base-Base interactions energy: -196.912 where: short stacking energy: -74.263 Base-Backbone interact. energy: -0.120 local terms energy: -86.083502 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -16.478 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -280.598885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.598885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.615808 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.856 local terms energy: -76.269631 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -19.533 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: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -251.116619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.116619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.122161 (E_RNA) where: Base-Base interactions energy: -179.307 where: short stacking energy: -71.279 Base-Backbone interact. energy: -0.294 local terms energy: -71.520520 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.006 (S_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: 328 Temperature: 1.100000 Total energy: -263.150373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.150373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.297107 (E_RNA) where: Base-Base interactions energy: -187.376 where: short stacking energy: -72.454 Base-Backbone interact. energy: 0.277 local terms energy: -76.197950 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -14.864 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -259.175918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.175918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.209144 (E_RNA) where: Base-Base interactions energy: -183.439 where: short stacking energy: -72.666 Base-Backbone interact. energy: -0.602 local terms energy: -75.168346 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -14.781 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -232.398071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.398071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.543587 (E_RNA) where: Base-Base interactions energy: -170.581 where: short stacking energy: -67.437 Base-Backbone interact. energy: 1.869 local terms energy: -63.831509 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -6.859 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -231.212853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.212853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.212853 (E_RNA) where: Base-Base interactions energy: -168.815 where: short stacking energy: -71.037 Base-Backbone interact. energy: 5.449 local terms energy: -67.846698 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -10.750 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -245.292071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.292071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.346681 (E_RNA) where: Base-Base interactions energy: -177.251 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.175 local terms energy: -67.920367 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -10.469 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -228.577641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.577641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.700566 (E_RNA) where: Base-Base interactions energy: -174.015 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.351 local terms energy: -54.333847 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -7.679 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -289.348636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.348636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.522276 (E_RNA) where: Base-Base interactions energy: -204.802 where: short stacking energy: -87.608 Base-Backbone interact. energy: -1.338 local terms energy: -83.382302 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -18.182 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -289.708228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.708228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.733525 (E_RNA) where: Base-Base interactions energy: -212.913 where: short stacking energy: -83.824 Base-Backbone interact. energy: -0.274 local terms energy: -76.546875 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.025 (S_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: 329 Temperature: 1.000000 Total energy: -281.435036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.435036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.481578 (E_RNA) where: Base-Base interactions energy: -197.407 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.491 local terms energy: -83.583385 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -16.813 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -256.355058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.355058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.392504 (E_RNA) where: Base-Base interactions energy: -186.313 where: short stacking energy: -72.886 Base-Backbone interact. energy: 3.484 local terms energy: -73.563939 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.037 (S_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: 329 Temperature: 1.100000 Total energy: -255.977931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.977931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.151832 (E_RNA) where: Base-Base interactions energy: -174.117 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.290 local terms energy: -81.744994 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -13.467 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -264.293002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.293002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.477600 (E_RNA) where: Base-Base interactions energy: -190.711 where: short stacking energy: -78.435 Base-Backbone interact. energy: -0.655 local terms energy: -73.111731 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -16.318 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -244.480160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.480160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.487922 (E_RNA) where: Base-Base interactions energy: -173.489 where: short stacking energy: -60.727 Base-Backbone interact. energy: -0.324 local terms energy: -70.674886 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -13.550 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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -246.467721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.467721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.497014 (E_RNA) where: Base-Base interactions energy: -178.688 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.047 local terms energy: -67.762290 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -10.938 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -237.846168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.846168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.901681 (E_RNA) where: Base-Base interactions energy: -167.892 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.441 local terms energy: -69.568712 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -7.811 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -223.208665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.208665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.522954 (E_RNA) where: Base-Base interactions energy: -169.318 where: short stacking energy: -62.306 Base-Backbone interact. energy: -1.147 local terms energy: -53.057657 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -2.360 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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -283.881484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.881484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.883110 (E_RNA) where: Base-Base interactions energy: -204.365 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.016 local terms energy: -79.502152 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 0.002 (S_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: 330 Temperature: 0.950000 Total energy: -281.327894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.333260 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -83.546 Base-Backbone interact. energy: -0.702 local terms energy: -84.497198 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -16.033 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: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -286.607790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.607790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.771595 (E_RNA) where: Base-Base interactions energy: -208.651 where: short stacking energy: -84.632 Base-Backbone interact. energy: 0.254 local terms energy: -78.374787 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -16.239 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -258.171304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.171304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.178577 (E_RNA) where: Base-Base interactions energy: -180.372 where: short stacking energy: -71.909 Base-Backbone interact. energy: 0.215 local terms energy: -78.021414 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -11.951 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -261.564672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.564672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.585423 (E_RNA) where: Base-Base interactions energy: -193.157 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.956 local terms energy: -67.471883 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -13.769 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -256.241469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.241469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.293360 (E_RNA) where: Base-Base interactions energy: -177.662 where: short stacking energy: -68.459 Base-Backbone interact. energy: -1.175 local terms energy: -77.456836 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -13.496 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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -254.068829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.068829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.166121 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -67.389 Base-Backbone interact. energy: -2.234 local terms energy: -75.145876 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -15.176 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: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -243.696781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.696781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.879988 (E_RNA) where: Base-Base interactions energy: -169.791 where: short stacking energy: -66.265 Base-Backbone interact. energy: -0.419 local terms energy: -73.670175 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -14.349 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -228.829882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.829882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.044445 (E_RNA) where: Base-Base interactions energy: -159.459 where: short stacking energy: -53.413 Base-Backbone interact. energy: -0.831 local terms energy: -68.754483 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -7.025 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -233.126872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.126872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.224876 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -65.866 Base-Backbone interact. energy: 0.534 local terms energy: -56.973083 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -10.916 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: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -299.582426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.582426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.601516 (E_RNA) where: Base-Base interactions energy: -208.886 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.006 local terms energy: -90.709597 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -22.207 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -278.597554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.597554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.696543 (E_RNA) where: Base-Base interactions energy: -199.442 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.839 local terms energy: -78.415648 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -13.756 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -282.086061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.086061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.488029 (E_RNA) where: Base-Base interactions energy: -202.850 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.106 local terms energy: -79.532155 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -18.871 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -269.260001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.260001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.391512 (E_RNA) where: Base-Base interactions energy: -186.515 where: short stacking energy: -76.384 Base-Backbone interact. energy: -0.035 local terms energy: -82.841287 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -12.520 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: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -254.699967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.699967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.790323 (E_RNA) where: Base-Base interactions energy: -189.056 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.065 local terms energy: -65.669459 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -9.617 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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -259.473702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.473702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.618797 (E_RNA) where: Base-Base interactions energy: -178.629 where: short stacking energy: -69.798 Base-Backbone interact. energy: -0.809 local terms energy: -80.181532 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -14.544 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -247.206313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.206313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.385914 (E_RNA) where: Base-Base interactions energy: -173.195 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.022 local terms energy: -74.169506 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -13.253 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: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -246.967788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.967788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.999459 (E_RNA) where: Base-Base interactions energy: -176.678 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.041 local terms energy: -70.280526 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -16.093 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -236.967883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.967883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.175538 (E_RNA) where: Base-Base interactions energy: -175.828 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.858 local terms energy: -60.489749 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -8.914 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -222.114679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.114679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.123864 (E_RNA) where: Base-Base interactions energy: -158.497 where: short stacking energy: -57.875 Base-Backbone interact. energy: 2.825 local terms energy: -66.451536 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -292.629786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.629786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.641549 (E_RNA) where: Base-Base interactions energy: -200.980 where: short stacking energy: -84.199 Base-Backbone interact. energy: -0.519 local terms energy: -91.142525 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -23.241 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: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -284.131684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.131684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.160759 (E_RNA) where: Base-Base interactions energy: -203.836 where: short stacking energy: -83.724 Base-Backbone interact. energy: -0.880 local terms energy: -79.444683 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -17.783 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -279.260005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.260005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.323528 (E_RNA) where: Base-Base interactions energy: -194.552 where: short stacking energy: -78.779 Base-Backbone interact. energy: -0.721 local terms energy: -84.050254 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -18.851 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -271.192612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.192612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.447997 (E_RNA) where: Base-Base interactions energy: -194.576 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.414 local terms energy: -76.457630 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -16.103 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: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -260.881832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.881832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.089081 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -76.895 Base-Backbone interact. energy: -0.225 local terms energy: -67.708354 where: bonds (distance) C4'-P energy: -8.566 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -16.224 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -236.811547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.811547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.173984 (E_RNA) where: Base-Base interactions energy: -173.996 where: short stacking energy: -70.612 Base-Backbone interact. energy: -0.599 local terms energy: -62.578832 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -9.376 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -245.452096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.452096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.567518 (E_RNA) where: Base-Base interactions energy: -171.519 where: short stacking energy: -69.559 Base-Backbone interact. energy: 0.025 local terms energy: -74.073578 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -14.782 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: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -247.897600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.897600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.165387 (E_RNA) where: Base-Base interactions energy: -179.263 where: short stacking energy: -74.383 Base-Backbone interact. energy: -0.165 local terms energy: -68.737375 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -8.925 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -230.039037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.039037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.137344 (E_RNA) where: Base-Base interactions energy: -169.639 where: short stacking energy: -61.593 Base-Backbone interact. energy: 0.920 local terms energy: -61.418082 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -4.055 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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -235.164306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.164306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.301417 (E_RNA) where: Base-Base interactions energy: -180.466 where: short stacking energy: -68.679 Base-Backbone interact. energy: 3.947 local terms energy: -58.783085 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -8.538 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -285.040486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.040486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.073230 (E_RNA) where: Base-Base interactions energy: -194.359 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.480 local terms energy: -90.233933 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -16.256 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -279.526964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.526964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.712483 (E_RNA) where: Base-Base interactions energy: -198.778 where: short stacking energy: -86.323 Base-Backbone interact. energy: -0.088 local terms energy: -80.846380 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -19.660 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -273.813234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.813234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.889726 (E_RNA) where: Base-Base interactions energy: -196.197 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.710 local terms energy: -76.982978 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.076 (S_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: 333 Temperature: 1.050000 Total energy: -272.434096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.434096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.549230 (E_RNA) where: Base-Base interactions energy: -197.655 where: short stacking energy: -72.469 Base-Backbone interact. energy: -1.921 local terms energy: -72.973817 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -12.040 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -265.430976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.430976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.457089 (E_RNA) where: Base-Base interactions energy: -185.310 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.362 local terms energy: -79.785563 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -14.087 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -261.014998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.014998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.092070 (E_RNA) where: Base-Base interactions energy: -193.090 where: short stacking energy: -74.922 Base-Backbone interact. energy: -1.030 local terms energy: -66.971819 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -11.633 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -247.465108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.465108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.505548 (E_RNA) where: Base-Base interactions energy: -177.520 where: short stacking energy: -68.505 Base-Backbone interact. energy: -0.277 local terms energy: -69.708540 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -9.648 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -248.934739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.934739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.002938 (E_RNA) where: Base-Base interactions energy: -177.054 where: short stacking energy: -67.397 Base-Backbone interact. energy: -0.672 local terms energy: -71.276489 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -12.704 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -235.319315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.319315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.346773 (E_RNA) where: Base-Base interactions energy: -184.596 where: short stacking energy: -72.754 Base-Backbone interact. energy: 0.205 local terms energy: -50.955293 where: bonds (distance) C4'-P energy: -8.193 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.027 (S_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: 333 Temperature: 1.350000 Total energy: -251.025753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.025753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.031611 (E_RNA) where: Base-Base interactions energy: -189.204 where: short stacking energy: -77.282 Base-Backbone interact. energy: 4.654 local terms energy: -66.481420 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -291.945828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.945828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.998363 (E_RNA) where: Base-Base interactions energy: -207.466 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.090 local terms energy: -84.441806 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -16.861 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -279.508263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.508263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.533857 (E_RNA) where: Base-Base interactions energy: -197.311 where: short stacking energy: -80.026 Base-Backbone interact. energy: -0.865 local terms energy: -81.357816 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -16.590 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -283.422806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.422806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.539412 (E_RNA) where: Base-Base interactions energy: -193.502 where: short stacking energy: -79.244 Base-Backbone interact. energy: 0.148 local terms energy: -90.186014 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -20.682 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -266.962858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.962858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.009733 (E_RNA) where: Base-Base interactions energy: -192.382 where: short stacking energy: -75.579 Base-Backbone interact. energy: -0.038 local terms energy: -74.589153 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -16.993 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -265.034193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.034193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.034193 (E_RNA) where: Base-Base interactions energy: -186.591 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.036 local terms energy: -78.406842 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -15.341 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: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -260.917635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.917635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.175997 (E_RNA) where: Base-Base interactions energy: -182.181 where: short stacking energy: -69.539 Base-Backbone interact. energy: -0.280 local terms energy: -78.715230 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -12.888 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -251.660512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.660512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.678307 (E_RNA) where: Base-Base interactions energy: -180.500 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.109 local terms energy: -71.069296 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -12.782 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: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -239.191265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.191265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.311876 (E_RNA) where: Base-Base interactions energy: -170.942 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.451 local terms energy: -67.918682 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -5.842 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -239.785773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.785773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.816635 (E_RNA) where: Base-Base interactions energy: -170.452 where: short stacking energy: -62.610 Base-Backbone interact. energy: -0.880 local terms energy: -68.484921 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -7.874 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -224.195668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.195668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.211134 (E_RNA) where: Base-Base interactions energy: -164.644 where: short stacking energy: -58.182 Base-Backbone interact. energy: 0.215 local terms energy: -59.781242 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -290.280184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.280184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.316208 (E_RNA) where: Base-Base interactions energy: -207.242 where: short stacking energy: -85.910 Base-Backbone interact. energy: 0.814 local terms energy: -83.888353 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -19.152 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: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -291.013305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.013305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.095398 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -81.002 Base-Backbone interact. energy: -1.381 local terms energy: -89.815439 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -17.973 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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -278.381858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.381858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.620774 (E_RNA) where: Base-Base interactions energy: -201.170 where: short stacking energy: -80.055 Base-Backbone interact. energy: -1.240 local terms energy: -76.211353 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -14.328 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -273.681130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.681130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.928035 (E_RNA) where: Base-Base interactions energy: -191.228 where: short stacking energy: -83.383 Base-Backbone interact. energy: 0.331 local terms energy: -83.030867 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -16.540 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: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -269.312635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.312635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.468335 (E_RNA) where: Base-Base interactions energy: -186.435 where: short stacking energy: -81.996 Base-Backbone interact. energy: -0.385 local terms energy: -82.648109 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -20.652 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -266.656115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.656115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.966594 (E_RNA) where: Base-Base interactions energy: -189.756 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.181 local terms energy: -77.029597 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -15.875 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -249.756510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.756510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.233055 (E_RNA) where: Base-Base interactions energy: -174.200 where: short stacking energy: -68.911 Base-Backbone interact. energy: -0.778 local terms energy: -75.255583 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -7.681 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -240.940262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.940262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.224060 (E_RNA) where: Base-Base interactions energy: -170.319 where: short stacking energy: -67.178 Base-Backbone interact. energy: 0.148 local terms energy: -71.053713 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -14.252 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -234.735792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.735792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.825524 (E_RNA) where: Base-Base interactions energy: -173.880 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.286 local terms energy: -60.659830 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -6.391 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: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -234.919345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.919345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.129857 (E_RNA) where: Base-Base interactions energy: -169.143 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.749 local terms energy: -65.237747 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -9.093 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -295.309141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.309141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.309141 (E_RNA) where: Base-Base interactions energy: -214.661 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.495 local terms energy: -80.153728 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -18.647 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: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -288.149974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.185381 (E_RNA) where: Base-Base interactions energy: -202.830 where: short stacking energy: -83.519 Base-Backbone interact. energy: -0.179 local terms energy: -85.176932 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -18.220 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -277.260498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.260498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.270763 (E_RNA) where: Base-Base interactions energy: -200.754 where: short stacking energy: -76.574 Base-Backbone interact. energy: 0.011 local terms energy: -76.527079 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 0.010 (S_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: -267.415507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.415507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.583083 (E_RNA) where: Base-Base interactions energy: -194.577 where: short stacking energy: -74.898 Base-Backbone interact. energy: -0.472 local terms energy: -72.534191 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -15.249 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -259.260899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.260899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.654201 (E_RNA) where: Base-Base interactions energy: -183.789 where: short stacking energy: -73.915 Base-Backbone interact. energy: -0.612 local terms energy: -75.253219 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -16.112 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -267.574568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.574568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.713448 (E_RNA) where: Base-Base interactions energy: -194.935 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.383 local terms energy: -72.395888 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -13.658 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -249.915656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.915656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.011835 (E_RNA) where: Base-Base interactions energy: -176.072 where: short stacking energy: -68.514 Base-Backbone interact. energy: 0.141 local terms energy: -74.080655 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -12.034 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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -217.767712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.767712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.644477 (E_RNA) where: Base-Base interactions energy: -160.757 where: short stacking energy: -57.541 Base-Backbone interact. energy: -0.282 local terms energy: -64.605349 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 7.877 (S_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: 336 Temperature: 1.300000 Total energy: -233.964370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.964370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.018721 (E_RNA) where: Base-Base interactions energy: -174.109 where: short stacking energy: -63.899 Base-Backbone interact. energy: -0.915 local terms energy: -58.993915 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -10.095 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -8.227 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -221.979902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.979902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.198376 (E_RNA) where: Base-Base interactions energy: -158.613 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.439 local terms energy: -63.146201 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -5.595 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -285.239551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.239551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.243710 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -79.698 Base-Backbone interact. energy: -0.563 local terms energy: -89.493487 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -21.394 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: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -282.164061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.164061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.256133 (E_RNA) where: Base-Base interactions energy: -203.331 where: short stacking energy: -84.112 Base-Backbone interact. energy: 0.333 local terms energy: -79.257828 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -15.634 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -283.230501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.230501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.254806 (E_RNA) where: Base-Base interactions energy: -199.300 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.176 local terms energy: -83.778815 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -16.249 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -272.188360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.188360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.225799 (E_RNA) where: Base-Base interactions energy: -200.266 where: short stacking energy: -80.000 Base-Backbone interact. energy: -0.711 local terms energy: -71.248581 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.037 (S_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: 337 Temperature: 1.100000 Total energy: -269.047006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.047006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.140407 (E_RNA) where: Base-Base interactions energy: -189.299 where: short stacking energy: -69.299 Base-Backbone interact. energy: -0.636 local terms energy: -79.205061 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -14.842 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -256.134352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.134352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.134352 (E_RNA) where: Base-Base interactions energy: -178.642 where: short stacking energy: -69.809 Base-Backbone interact. energy: -0.153 local terms energy: -77.339057 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -16.829 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -255.741410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.741410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.803038 (E_RNA) where: Base-Base interactions energy: -186.405 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.021 local terms energy: -69.377567 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -14.142 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -241.107417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.107417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.290203 (E_RNA) where: Base-Base interactions energy: -177.327 where: short stacking energy: -62.762 Base-Backbone interact. energy: -1.261 local terms energy: -62.702405 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -11.714 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: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -216.166218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.166218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.991001 (E_RNA) where: Base-Base interactions energy: -158.595 where: short stacking energy: -57.666 Base-Backbone interact. energy: -0.369 local terms energy: -61.027773 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 3.825 (S_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: 337 Temperature: 1.350000 Total energy: -230.085468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.085468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.100386 (E_RNA) where: Base-Base interactions energy: -170.548 where: short stacking energy: -61.153 Base-Backbone interact. energy: 0.113 local terms energy: -59.664972 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.015 (S_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: 338 Temperature: 0.900000 Total energy: -299.633849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.633849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.722606 (E_RNA) where: Base-Base interactions energy: -207.044 where: short stacking energy: -88.992 Base-Backbone interact. energy: -0.498 local terms energy: -92.181030 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -20.667 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: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -276.743870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.743870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.743870 (E_RNA) where: Base-Base interactions energy: -197.015 where: short stacking energy: -77.417 Base-Backbone interact. energy: -0.314 local terms energy: -79.415140 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -13.230 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: 338 Temperature: 1.000000 Total energy: -284.248307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.248307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.248307 (E_RNA) where: Base-Base interactions energy: -197.164 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.867 local terms energy: -86.216362 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -14.759 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -282.352099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.352099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.369444 (E_RNA) where: Base-Base interactions energy: -200.305 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.212 local terms energy: -81.852369 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -18.866 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: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -258.575369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.575369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.671214 (E_RNA) where: Base-Base interactions energy: -183.009 where: short stacking energy: -69.646 Base-Backbone interact. energy: 0.366 local terms energy: -76.028402 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -15.759 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -266.282233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.282233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.464607 (E_RNA) where: Base-Base interactions energy: -189.563 where: short stacking energy: -78.822 Base-Backbone interact. energy: -1.359 local terms energy: -75.542938 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -19.060 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -244.099878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.099878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.120001 (E_RNA) where: Base-Base interactions energy: -179.961 where: short stacking energy: -70.095 Base-Backbone interact. energy: 0.813 local terms energy: -64.972361 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -10.235 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -250.406681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.406681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.554023 (E_RNA) where: Base-Base interactions energy: -176.155 where: short stacking energy: -64.640 Base-Backbone interact. energy: -0.987 local terms energy: -73.412160 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -12.250 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: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -236.151888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.151888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.247332 (E_RNA) where: Base-Base interactions energy: -170.360 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.532 local terms energy: -65.355717 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -8.656 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -217.914818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.914818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.011898 (E_RNA) where: Base-Base interactions energy: -151.740 where: short stacking energy: -57.558 Base-Backbone interact. energy: -0.783 local terms energy: -68.488918 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -11.379 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 3.097 (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: 339 Temperature: 0.900000 Total energy: -286.686035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.686035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.722777 (E_RNA) where: Base-Base interactions energy: -206.023 where: short stacking energy: -85.559 Base-Backbone interact. energy: -0.118 local terms energy: -80.582181 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.037 (S_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: 339 Temperature: 0.950000 Total energy: -275.569767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.569767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.569767 (E_RNA) where: Base-Base interactions energy: -192.968 where: short stacking energy: -77.346 Base-Backbone interact. energy: -0.470 local terms energy: -82.131618 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -17.623 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -278.934367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.934367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.125448 (E_RNA) where: Base-Base interactions energy: -199.504 where: short stacking energy: -76.964 Base-Backbone interact. energy: -1.310 local terms energy: -78.311384 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -16.695 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: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -288.999742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.999742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.007497 (E_RNA) where: Base-Base interactions energy: -203.250 where: short stacking energy: -81.910 Base-Backbone interact. energy: -0.323 local terms energy: -85.433901 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -17.602 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -275.531636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.531636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.558144 (E_RNA) where: Base-Base interactions energy: -197.598 where: short stacking energy: -84.121 Base-Backbone interact. energy: 1.761 local terms energy: -79.720730 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.027 (S_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: 339 Temperature: 1.150000 Total energy: -256.765311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.765311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.965795 (E_RNA) where: Base-Base interactions energy: -193.560 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.687 local terms energy: -62.718156 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -8.611 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -1.528 tors. eta vs tors. theta energy: -19.319 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -246.527846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.527846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.837659 (E_RNA) where: Base-Base interactions energy: -166.517 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.307 local terms energy: -80.013705 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -15.167 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -245.235817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.235817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.250421 (E_RNA) where: Base-Base interactions energy: -179.336 where: short stacking energy: -68.892 Base-Backbone interact. energy: -0.607 local terms energy: -65.307373 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.015 (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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -230.741007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.741007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.925831 (E_RNA) where: Base-Base interactions energy: -162.222 where: short stacking energy: -65.283 Base-Backbone interact. energy: -0.734 local terms energy: -67.969930 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -6.127 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -211.259620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.259620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.014977 (E_RNA) where: Base-Base interactions energy: -163.242 where: short stacking energy: -67.941 Base-Backbone interact. energy: 0.126 local terms energy: -54.899095 where: bonds (distance) C4'-P energy: -6.917 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 6.755 (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: 340 Temperature: 0.900000 Total energy: -292.107368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.107368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.112545 (E_RNA) where: Base-Base interactions energy: -208.248 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.261 local terms energy: -83.603881 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -19.822 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: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -284.431522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.431522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.542527 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -85.303 Base-Backbone interact. energy: 0.312 local terms energy: -85.680257 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -16.987 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -275.967416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.967416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.973074 (E_RNA) where: Base-Base interactions energy: -192.801 where: short stacking energy: -73.929 Base-Backbone interact. energy: 0.366 local terms energy: -83.538114 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.006 (S_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: 340 Temperature: 1.050000 Total energy: -275.765827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.765827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.801508 (E_RNA) where: Base-Base interactions energy: -188.574 where: short stacking energy: -77.435 Base-Backbone interact. energy: -0.611 local terms energy: -86.616996 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -14.010 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -271.054224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.054224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.248126 (E_RNA) where: Base-Base interactions energy: -186.951 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.442 local terms energy: -83.854683 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -21.548 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -260.633796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.633796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.789761 (E_RNA) where: Base-Base interactions energy: -183.654 where: short stacking energy: -75.409 Base-Backbone interact. energy: 0.223 local terms energy: -77.359031 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -15.721 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -247.889297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.889297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.919076 (E_RNA) where: Base-Base interactions energy: -176.984 where: short stacking energy: -69.448 Base-Backbone interact. energy: -0.764 local terms energy: -70.170644 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -12.167 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -251.058757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.058757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.374831 (E_RNA) where: Base-Base interactions energy: -176.982 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.350 local terms energy: -74.043376 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -15.190 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -220.889289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.889289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.664242 (E_RNA) where: Base-Base interactions energy: -163.210 where: short stacking energy: -56.683 Base-Backbone interact. energy: -1.026 local terms energy: -59.428438 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 2.775 (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: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -213.588879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.588879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.838769 (E_RNA) where: Base-Base interactions energy: -152.108 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.178 local terms energy: -61.552365 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -1.987 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -283.377406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.377406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.383021 (E_RNA) where: Base-Base interactions energy: -198.734 where: short stacking energy: -84.711 Base-Backbone interact. energy: -1.051 local terms energy: -83.597647 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.006 (S_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: 341 Temperature: 0.950000 Total energy: -284.629675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.629675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.629941 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -80.832 Base-Backbone interact. energy: -0.172 local terms energy: -83.968638 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -17.129 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -273.633292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.633292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.804286 (E_RNA) where: Base-Base interactions energy: -194.828 where: short stacking energy: -79.147 Base-Backbone interact. energy: 0.040 local terms energy: -79.015697 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -14.239 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -272.981021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.981021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.270514 (E_RNA) where: Base-Base interactions energy: -194.034 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.605 local terms energy: -78.631389 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -15.713 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -272.960557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.960557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.992315 (E_RNA) where: Base-Base interactions energy: -189.578 where: short stacking energy: -75.529 Base-Backbone interact. energy: 0.284 local terms energy: -83.698480 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -19.037 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -264.391364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.391364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.617917 (E_RNA) where: Base-Base interactions energy: -185.400 where: short stacking energy: -71.306 Base-Backbone interact. energy: 0.106 local terms energy: -79.323599 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -15.997 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -245.998856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.998856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.464534 (E_RNA) where: Base-Base interactions energy: -177.771 where: short stacking energy: -73.444 Base-Backbone interact. energy: 1.572 local terms energy: -70.265986 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -13.354 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -252.800751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.800751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.867694 (E_RNA) where: Base-Base interactions energy: -185.007 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.463 local terms energy: -67.397723 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -12.609 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -224.239418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.239418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.525592 (E_RNA) where: Base-Base interactions energy: -167.626 where: short stacking energy: -62.231 Base-Backbone interact. energy: 8.873 local terms energy: -65.772754 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -11.052 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -221.940706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.940706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.128910 (E_RNA) where: Base-Base interactions energy: -166.500 where: short stacking energy: -62.017 Base-Backbone interact. energy: -1.418 local terms energy: -54.210737 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -9.867 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -295.213268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.213268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.213268 (E_RNA) where: Base-Base interactions energy: -206.231 where: short stacking energy: -77.678 Base-Backbone interact. energy: 0.905 local terms energy: -89.887301 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -19.650 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -284.205817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.205817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.378487 (E_RNA) where: Base-Base interactions energy: -204.833 where: short stacking energy: -84.941 Base-Backbone interact. energy: 0.614 local terms energy: -80.159213 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -20.375 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -281.878497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.878497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.889680 (E_RNA) where: Base-Base interactions energy: -205.684 where: short stacking energy: -81.089 Base-Backbone interact. energy: -0.069 local terms energy: -76.136407 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -13.192 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: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -269.958808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.958808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.048812 (E_RNA) where: Base-Base interactions energy: -188.783 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.564 local terms energy: -80.702059 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -11.873 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -265.743858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.743858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.937986 (E_RNA) where: Base-Base interactions energy: -191.584 where: short stacking energy: -77.711 Base-Backbone interact. energy: -0.646 local terms energy: -73.707982 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -15.866 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -266.449310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.449310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.480724 (E_RNA) where: Base-Base interactions energy: -194.348 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.132 local terms energy: -72.000139 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -14.943 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -251.557762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.557762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.811330 (E_RNA) where: Base-Base interactions energy: -174.717 where: short stacking energy: -75.440 Base-Backbone interact. energy: -0.063 local terms energy: -77.030484 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -20.809 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -241.265485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.265485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.354900 (E_RNA) where: Base-Base interactions energy: -179.931 where: short stacking energy: -66.866 Base-Backbone interact. energy: -0.547 local terms energy: -60.876005 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -8.072 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -223.830363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.830363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.071510 (E_RNA) where: Base-Base interactions energy: -157.264 where: short stacking energy: -57.428 Base-Backbone interact. energy: -1.368 local terms energy: -65.440238 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -9.293 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: 342 Temperature: 1.350000 Total energy: -234.194766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.194766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.288278 (E_RNA) where: Base-Base interactions energy: -172.575 where: short stacking energy: -62.261 Base-Backbone interact. energy: -0.881 local terms energy: -60.832330 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.094 (S_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: 343 Temperature: 0.900000 Total energy: -284.665335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.665335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.696995 (E_RNA) where: Base-Base interactions energy: -208.803 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.042 local terms energy: -75.852135 where: bonds (distance) C4'-P energy: -3.657 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -19.314 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: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -281.673223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.673223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.710225 (E_RNA) where: Base-Base interactions energy: -204.930 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.216 local terms energy: -76.563896 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.037 (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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -277.824058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.824058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.824058 (E_RNA) where: Base-Base interactions energy: -202.168 where: short stacking energy: -81.491 Base-Backbone interact. energy: 0.122 local terms energy: -75.778075 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -15.715 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -277.476394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.476394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.536649 (E_RNA) where: Base-Base interactions energy: -200.498 where: short stacking energy: -84.538 Base-Backbone interact. energy: -1.294 local terms energy: -75.745298 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -17.674 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -263.265574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.265574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.265574 (E_RNA) where: Base-Base interactions energy: -191.966 where: short stacking energy: -78.448 Base-Backbone interact. energy: -1.057 local terms energy: -70.242751 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -16.669 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -254.812375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.812375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.844590 (E_RNA) where: Base-Base interactions energy: -185.233 where: short stacking energy: -75.029 Base-Backbone interact. energy: -0.856 local terms energy: -68.755443 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -9.306 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -15.394 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -254.633211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.633211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.637160 (E_RNA) where: Base-Base interactions energy: -183.566 where: short stacking energy: -73.998 Base-Backbone interact. energy: -0.479 local terms energy: -70.592905 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -11.212 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -237.896509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.896509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.938134 (E_RNA) where: Base-Base interactions energy: -174.111 where: short stacking energy: -68.469 Base-Backbone interact. energy: -0.055 local terms energy: -63.772393 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -10.609 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: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -239.247350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.247350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.613633 (E_RNA) where: Base-Base interactions energy: -174.988 where: short stacking energy: -70.986 Base-Backbone interact. energy: 0.742 local terms energy: -65.367713 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -9.155 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -226.391897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.391897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.413143 (E_RNA) where: Base-Base interactions energy: -164.632 where: short stacking energy: -55.952 Base-Backbone interact. energy: 3.299 local terms energy: -65.080093 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -7.250 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -286.320285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.320285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.385908 (E_RNA) where: Base-Base interactions energy: -200.428 where: short stacking energy: -80.726 Base-Backbone interact. energy: -0.727 local terms energy: -85.230888 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -15.922 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -277.273193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.273193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.408178 (E_RNA) where: Base-Base interactions energy: -198.978 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.668 local terms energy: -77.762904 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -21.089 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -276.012817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.012817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.062849 (E_RNA) where: Base-Base interactions energy: -197.228 where: short stacking energy: -80.179 Base-Backbone interact. energy: 0.970 local terms energy: -79.804749 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.050 (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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -272.385798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.385798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.551086 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.291 local terms energy: -80.155696 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -18.023 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -266.070917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.070917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.102931 (E_RNA) where: Base-Base interactions energy: -194.379 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.494 local terms energy: -71.229369 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -12.223 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -258.866094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.866094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.983328 (E_RNA) where: Base-Base interactions energy: -187.022 where: short stacking energy: -80.565 Base-Backbone interact. energy: -0.959 local terms energy: -71.002622 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -15.779 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -237.823154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.823154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.920395 (E_RNA) where: Base-Base interactions energy: -162.619 where: short stacking energy: -56.505 Base-Backbone interact. energy: -0.961 local terms energy: -74.340388 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -8.983 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -253.272893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.272893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.272893 (E_RNA) where: Base-Base interactions energy: -183.131 where: short stacking energy: -65.386 Base-Backbone interact. energy: -0.787 local terms energy: -69.354757 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -11.170 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -234.335192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.335192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.344755 (E_RNA) where: Base-Base interactions energy: -171.275 where: short stacking energy: -58.662 Base-Backbone interact. energy: 0.264 local terms energy: -63.333467 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.010 (S_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: 344 Temperature: 1.350000 Total energy: -226.866153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.866153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.167012 (E_RNA) where: Base-Base interactions energy: -164.346 where: short stacking energy: -64.964 Base-Backbone interact. energy: -1.128 local terms energy: -61.693011 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -6.949 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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -291.365245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.372852 (E_RNA) where: Base-Base interactions energy: -208.685 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.210 local terms energy: -82.478743 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -15.203 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -281.921786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.921786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.082611 (E_RNA) where: Base-Base interactions energy: -206.346 where: short stacking energy: -87.217 Base-Backbone interact. energy: -0.093 local terms energy: -75.644315 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -15.111 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: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -272.936163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.936163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.142485 (E_RNA) where: Base-Base interactions energy: -188.880 where: short stacking energy: -82.507 Base-Backbone interact. energy: -0.327 local terms energy: -83.935978 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -16.446 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -281.761438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.761438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.788097 (E_RNA) where: Base-Base interactions energy: -198.166 where: short stacking energy: -80.836 Base-Backbone interact. energy: -0.159 local terms energy: -83.463411 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.027 (S_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: -266.955612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.955612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.031604 (E_RNA) where: Base-Base interactions energy: -189.786 where: short stacking energy: -76.869 Base-Backbone interact. energy: -0.723 local terms energy: -76.522484 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.076 (S_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: 345 Temperature: 1.150000 Total energy: -254.771000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.771000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.169837 (E_RNA) where: Base-Base interactions energy: -179.202 where: short stacking energy: -73.195 Base-Backbone interact. energy: -0.003 local terms energy: -75.964642 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -14.685 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -248.291429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.291429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.734513 (E_RNA) where: Base-Base interactions energy: -178.174 where: short stacking energy: -75.112 Base-Backbone interact. energy: 1.000 local terms energy: -71.560714 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -10.939 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -240.975685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.975685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.991100 (E_RNA) where: Base-Base interactions energy: -174.814 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.035 local terms energy: -66.142270 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.015 (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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -245.608184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.777756 (E_RNA) where: Base-Base interactions energy: -182.471 where: short stacking energy: -72.460 Base-Backbone interact. energy: 5.686 local terms energy: -68.992029 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -13.806 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -234.794368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.794368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.862712 (E_RNA) where: Base-Base interactions energy: -168.747 where: short stacking energy: -61.033 Base-Backbone interact. energy: 0.437 local terms energy: -66.553016 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -8.021 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: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -274.841678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.841678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.971873 (E_RNA) where: Base-Base interactions energy: -189.636 where: short stacking energy: -77.723 Base-Backbone interact. energy: -0.786 local terms energy: -84.549947 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -15.994 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: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -280.081254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.081254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.140145 (E_RNA) where: Base-Base interactions energy: -194.479 where: short stacking energy: -81.770 Base-Backbone interact. energy: -1.107 local terms energy: -84.553456 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -17.246 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -280.769012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.769012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.778662 (E_RNA) where: Base-Base interactions energy: -204.636 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.170 local terms energy: -75.972311 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.010 (S_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: 346 Temperature: 1.050000 Total energy: -269.511763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.563573 (E_RNA) where: Base-Base interactions energy: -196.747 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.012 local terms energy: -72.804373 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -13.878 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -266.536985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.536985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.687465 (E_RNA) where: Base-Base interactions energy: -190.003 where: short stacking energy: -69.835 Base-Backbone interact. energy: -1.106 local terms energy: -75.578744 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -12.227 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -250.081531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.081531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.225323 (E_RNA) where: Base-Base interactions energy: -177.359 where: short stacking energy: -64.389 Base-Backbone interact. energy: -0.520 local terms energy: -72.345880 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -15.348 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -260.096205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.096205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.417421 (E_RNA) where: Base-Base interactions energy: -184.773 where: short stacking energy: -76.456 Base-Backbone interact. energy: -0.158 local terms energy: -75.486535 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -16.040 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: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -241.256273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.256273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.890597 (E_RNA) where: Base-Base interactions energy: -166.456 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.730 local terms energy: -74.704859 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -9.831 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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -235.784713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.784713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.992361 (E_RNA) where: Base-Base interactions energy: -178.853 where: short stacking energy: -65.375 Base-Backbone interact. energy: -0.184 local terms energy: -56.955485 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -12.344 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: 346 Temperature: 1.350000 Total energy: -240.153947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.153947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.270787 (E_RNA) where: Base-Base interactions energy: -175.117 where: short stacking energy: -73.188 Base-Backbone interact. energy: 4.407 local terms energy: -69.560780 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -11.933 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: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -291.862213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.862213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.908621 (E_RNA) where: Base-Base interactions energy: -203.226 where: short stacking energy: -80.309 Base-Backbone interact. energy: -0.230 local terms energy: -88.452922 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -19.450 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: 347 Temperature: 0.950000 Total energy: -287.956725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.956725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.033361 (E_RNA) where: Base-Base interactions energy: -206.784 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.057 local terms energy: -81.192067 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -15.084 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -282.252302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.252302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.282872 (E_RNA) where: Base-Base interactions energy: -197.086 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.097 local terms energy: -85.100061 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -18.736 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -268.088237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.088237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.140673 (E_RNA) where: Base-Base interactions energy: -191.252 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.893 local terms energy: -75.995129 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -15.776 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -275.724504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.724504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.728351 (E_RNA) where: Base-Base interactions energy: -202.947 where: short stacking energy: -82.233 Base-Backbone interact. energy: -0.346 local terms energy: -72.436092 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -17.401 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -263.728433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.728433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.970956 (E_RNA) where: Base-Base interactions energy: -183.373 where: short stacking energy: -69.550 Base-Backbone interact. energy: -1.181 local terms energy: -79.417835 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -14.411 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -255.094922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.094922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.234073 (E_RNA) where: Base-Base interactions energy: -187.808 where: short stacking energy: -66.727 Base-Backbone interact. energy: -0.529 local terms energy: -66.896331 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -11.401 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -236.094543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.094543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.117018 (E_RNA) where: Base-Base interactions energy: -166.986 where: short stacking energy: -61.998 Base-Backbone interact. energy: -0.558 local terms energy: -68.573621 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -6.726 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -234.634774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.634774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.076885 (E_RNA) where: Base-Base interactions energy: -173.580 where: short stacking energy: -74.299 Base-Backbone interact. energy: 0.379 local terms energy: -61.875164 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -10.487 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: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -223.878806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.878806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.988994 (E_RNA) where: Base-Base interactions energy: -154.719 where: short stacking energy: -60.033 Base-Backbone interact. energy: -0.890 local terms energy: -68.379786 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -9.641 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -292.226256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.226256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.252380 (E_RNA) where: Base-Base interactions energy: -195.074 where: short stacking energy: -83.063 Base-Backbone interact. energy: 0.254 local terms energy: -97.432292 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -19.869 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -274.957705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.957705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.992467 (E_RNA) where: Base-Base interactions energy: -200.519 where: short stacking energy: -80.667 Base-Backbone interact. energy: 1.521 local terms energy: -75.994839 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -11.958 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: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -282.393919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.393919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.497959 (E_RNA) where: Base-Base interactions energy: -198.153 where: short stacking energy: -74.383 Base-Backbone interact. energy: 0.195 local terms energy: -84.539685 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -17.207 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -267.222345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.222345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.360429 (E_RNA) where: Base-Base interactions energy: -188.171 where: short stacking energy: -75.774 Base-Backbone interact. energy: -0.309 local terms energy: -78.880362 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -18.890 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -272.205694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.205694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.302052 (E_RNA) where: Base-Base interactions energy: -190.756 where: short stacking energy: -76.318 Base-Backbone interact. energy: -0.053 local terms energy: -81.493130 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -16.944 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -254.887292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.887292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.076309 (E_RNA) where: Base-Base interactions energy: -183.854 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.196 local terms energy: -71.026837 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -10.516 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -243.129811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.129811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.214136 (E_RNA) where: Base-Base interactions energy: -176.586 where: short stacking energy: -72.112 Base-Backbone interact. energy: -1.192 local terms energy: -65.435843 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -12.936 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -249.331513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.331513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.503229 (E_RNA) where: Base-Base interactions energy: -176.505 where: short stacking energy: -72.301 Base-Backbone interact. energy: -0.798 local terms energy: -72.200243 where: bonds (distance) C4'-P energy: -7.599 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -13.455 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -231.984729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.984729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.261907 (E_RNA) where: Base-Base interactions energy: -167.629 where: short stacking energy: -64.662 Base-Backbone interact. energy: -1.161 local terms energy: -63.471710 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -5.809 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: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -232.972925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.972925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.102828 (E_RNA) where: Base-Base interactions energy: -174.485 where: short stacking energy: -68.440 Base-Backbone interact. energy: 5.668 local terms energy: -64.286056 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -8.723 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -288.889770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.889770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.978433 (E_RNA) where: Base-Base interactions energy: -207.273 where: short stacking energy: -79.084 Base-Backbone interact. energy: 0.424 local terms energy: -82.129904 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -16.988 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -288.018571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.018571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.031365 (E_RNA) where: Base-Base interactions energy: -208.303 where: short stacking energy: -81.010 Base-Backbone interact. energy: 2.164 local terms energy: -81.892123 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -19.139 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -279.088514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.088514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.140983 (E_RNA) where: Base-Base interactions energy: -196.381 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.134 local terms energy: -82.626090 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -13.806 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: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -266.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.269240 (E_RNA) where: Base-Base interactions energy: -187.203 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.107 local terms energy: -78.959611 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.015 (S_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: 349 Temperature: 1.100000 Total energy: -259.158647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.158647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.291990 (E_RNA) where: Base-Base interactions energy: -183.768 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.593 local terms energy: -74.931503 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -12.208 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -254.912330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.912330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.148485 (E_RNA) where: Base-Base interactions energy: -188.364 where: short stacking energy: -75.233 Base-Backbone interact. energy: 0.446 local terms energy: -67.230658 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -11.389 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: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -243.916752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.916752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.068551 (E_RNA) where: Base-Base interactions energy: -175.576 where: short stacking energy: -64.041 Base-Backbone interact. energy: -1.045 local terms energy: -67.447490 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -9.916 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -246.559379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.559379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.699754 (E_RNA) where: Base-Base interactions energy: -173.007 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.203 local terms energy: -73.489861 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -12.605 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -235.382797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.382797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.394181 (E_RNA) where: Base-Base interactions energy: -171.922 where: short stacking energy: -62.204 Base-Backbone interact. energy: -0.114 local terms energy: -63.357793 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -9.363 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -233.298382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.298382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.372648 (E_RNA) where: Base-Base interactions energy: -175.696 where: short stacking energy: -66.646 Base-Backbone interact. energy: -1.144 local terms energy: -56.532521 where: bonds (distance) C4'-P energy: -7.779 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -9.529 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -290.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.280909 (E_RNA) where: Base-Base interactions energy: -205.846 where: short stacking energy: -86.461 Base-Backbone interact. energy: 0.662 local terms energy: -85.096838 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -21.650 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -285.178292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.178292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.475157 (E_RNA) where: Base-Base interactions energy: -198.341 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.173 local terms energy: -86.960905 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -18.911 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -274.463825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.463825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.474676 (E_RNA) where: Base-Base interactions energy: -187.742 where: short stacking energy: -75.235 Base-Backbone interact. energy: -0.443 local terms energy: -86.289773 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -17.219 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: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -254.754619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.754619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.041149 (E_RNA) where: Base-Base interactions energy: -182.709 where: short stacking energy: -73.041 Base-Backbone interact. energy: 0.345 local terms energy: -72.676420 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -16.341 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -272.526239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.526239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.701804 (E_RNA) where: Base-Base interactions energy: -193.803 where: short stacking energy: -77.913 Base-Backbone interact. energy: -0.243 local terms energy: -78.655500 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -14.695 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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -253.145275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.145275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.232464 (E_RNA) where: Base-Base interactions energy: -174.516 where: short stacking energy: -69.477 Base-Backbone interact. energy: -0.194 local terms energy: -78.522491 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -11.952 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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -265.755572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.755572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.874037 (E_RNA) where: Base-Base interactions energy: -187.651 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.158 local terms energy: -78.064908 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -16.847 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: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -234.774234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.774234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.124831 (E_RNA) where: Base-Base interactions energy: -171.461 where: short stacking energy: -62.585 Base-Backbone interact. energy: -0.372 local terms energy: -63.292111 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -6.511 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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -235.444588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.444588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.631406 (E_RNA) where: Base-Base interactions energy: -177.862 where: short stacking energy: -66.844 Base-Backbone interact. energy: -0.316 local terms energy: -57.453019 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -12.089 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -236.781623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.781623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.013664 (E_RNA) where: Base-Base interactions energy: -177.050 where: short stacking energy: -69.953 Base-Backbone interact. energy: -0.787 local terms energy: -59.176113 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -8.616 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -290.859495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.859495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.080648 (E_RNA) where: Base-Base interactions energy: -204.247 where: short stacking energy: -85.717 Base-Backbone interact. energy: -0.449 local terms energy: -86.384383 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -19.408 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -277.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.163136 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -83.485 Base-Backbone interact. energy: 0.100 local terms energy: -79.476263 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.037 (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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -281.933072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.933072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.985909 (E_RNA) where: Base-Base interactions energy: -198.379 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.292 local terms energy: -83.314818 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -18.245 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -269.633315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.633315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.140454 (E_RNA) where: Base-Base interactions energy: -193.037 where: short stacking energy: -76.741 Base-Backbone interact. energy: -0.046 local terms energy: -77.057584 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -12.595 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: 351 Temperature: 1.100000 Total energy: -263.675654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.675654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.781485 (E_RNA) where: Base-Base interactions energy: -187.870 where: short stacking energy: -74.918 Base-Backbone interact. energy: -0.005 local terms energy: -75.905858 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -17.429 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -256.706007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.706007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.748159 (E_RNA) where: Base-Base interactions energy: -183.004 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.726 local terms energy: -73.017695 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -17.954 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -254.610760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.610760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.618760 (E_RNA) where: Base-Base interactions energy: -187.445 where: short stacking energy: -70.959 Base-Backbone interact. energy: -1.306 local terms energy: -65.867255 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -15.091 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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -241.520617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.520617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.646329 (E_RNA) where: Base-Base interactions energy: -181.908 where: short stacking energy: -69.381 Base-Backbone interact. energy: -0.385 local terms energy: -59.354104 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -10.291 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -231.102886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.102886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.223789 (E_RNA) where: Base-Base interactions energy: -169.358 where: short stacking energy: -67.837 Base-Backbone interact. energy: -0.846 local terms energy: -61.019535 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -10.867 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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -228.008125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.008125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.048385 (E_RNA) where: Base-Base interactions energy: -164.751 where: short stacking energy: -61.200 Base-Backbone interact. energy: 3.278 local terms energy: -66.575441 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -12.069 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -283.879032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.879032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.983570 (E_RNA) where: Base-Base interactions energy: -195.298 where: short stacking energy: -74.448 Base-Backbone interact. energy: -0.991 local terms energy: -87.694574 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -17.732 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -284.789106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.789106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.001461 (E_RNA) where: Base-Base interactions energy: -195.664 where: short stacking energy: -83.181 Base-Backbone interact. energy: -0.176 local terms energy: -89.160847 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -21.175 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -268.755916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.755916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988935 (E_RNA) where: Base-Base interactions energy: -185.754 where: short stacking energy: -71.452 Base-Backbone interact. energy: -0.247 local terms energy: -82.987619 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -12.582 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -277.756461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.756461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.809547 (E_RNA) where: Base-Base interactions energy: -193.244 where: short stacking energy: -76.838 Base-Backbone interact. energy: 0.158 local terms energy: -84.723791 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -15.686 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -248.387780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.387780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.440108 (E_RNA) where: Base-Base interactions energy: -180.084 where: short stacking energy: -64.242 Base-Backbone interact. energy: 0.493 local terms energy: -68.849216 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -11.591 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -256.154601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.154601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.242402 (E_RNA) where: Base-Base interactions energy: -184.160 where: short stacking energy: -71.645 Base-Backbone interact. energy: -0.725 local terms energy: -71.356556 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -11.274 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -233.785924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.785924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.785924 (E_RNA) where: Base-Base interactions energy: -171.343 where: short stacking energy: -62.527 Base-Backbone interact. energy: -0.349 local terms energy: -62.093166 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -5.560 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -246.472178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.472178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.551337 (E_RNA) where: Base-Base interactions energy: -183.228 where: short stacking energy: -67.465 Base-Backbone interact. energy: 6.897 local terms energy: -70.219814 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -9.369 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -20.157 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: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -229.287521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.287521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.441101 (E_RNA) where: Base-Base interactions energy: -177.690 where: short stacking energy: -61.357 Base-Backbone interact. energy: -0.734 local terms energy: -51.016879 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -1.952 tors. eta vs tors. theta energy: -10.239 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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -228.004157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.004157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.081216 (E_RNA) where: Base-Base interactions energy: -163.529 where: short stacking energy: -59.724 Base-Backbone interact. energy: -0.831 local terms energy: -63.720731 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -5.338 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -288.158400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.158400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.224606 (E_RNA) where: Base-Base interactions energy: -200.038 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.162 local terms energy: -88.024515 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -21.499 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -280.434741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.434741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.522708 (E_RNA) where: Base-Base interactions energy: -192.034 where: short stacking energy: -76.244 Base-Backbone interact. energy: -0.618 local terms energy: -87.871140 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -20.187 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -273.642896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.642896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.765058 (E_RNA) where: Base-Base interactions energy: -193.053 where: short stacking energy: -77.858 Base-Backbone interact. energy: -0.950 local terms energy: -79.762404 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -14.993 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: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -276.945746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.945746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.945746 (E_RNA) where: Base-Base interactions energy: -193.302 where: short stacking energy: -80.273 Base-Backbone interact. energy: 0.798 local terms energy: -84.441196 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -16.770 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -269.914389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.914389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.068000 (E_RNA) where: Base-Base interactions energy: -194.123 where: short stacking energy: -74.222 Base-Backbone interact. energy: -0.803 local terms energy: -75.142308 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -14.725 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -251.328700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.328700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.472493 (E_RNA) where: Base-Base interactions energy: -176.768 where: short stacking energy: -67.116 Base-Backbone interact. energy: -0.486 local terms energy: -74.218309 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -9.923 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -242.312105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.312105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.328988 (E_RNA) where: Base-Base interactions energy: -176.823 where: short stacking energy: -67.119 Base-Backbone interact. energy: -0.258 local terms energy: -65.247697 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -7.514 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -236.426042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.426042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.722601 (E_RNA) where: Base-Base interactions energy: -170.378 where: short stacking energy: -56.741 Base-Backbone interact. energy: -0.832 local terms energy: -65.512747 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -6.281 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -235.849185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.849185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.899147 (E_RNA) where: Base-Base interactions energy: -165.769 where: short stacking energy: -63.320 Base-Backbone interact. energy: -0.025 local terms energy: -70.104939 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.050 (S_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: 353 Temperature: 1.350000 Total energy: -224.055786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.055786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.195338 (E_RNA) where: Base-Base interactions energy: -164.361 where: short stacking energy: -59.028 Base-Backbone interact. energy: 2.794 local terms energy: -62.628360 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -8.050 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: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -291.792746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.792746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.962307 (E_RNA) where: Base-Base interactions energy: -212.226 where: short stacking energy: -86.169 Base-Backbone interact. energy: 0.014 local terms energy: -79.749898 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -17.989 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -275.066468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.066468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.137173 (E_RNA) where: Base-Base interactions energy: -190.391 where: short stacking energy: -77.397 Base-Backbone interact. energy: -0.195 local terms energy: -84.551063 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -16.625 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: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -282.314153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.314153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.374424 (E_RNA) where: Base-Base interactions energy: -205.930 where: short stacking energy: -82.815 Base-Backbone interact. energy: -0.444 local terms energy: -75.999868 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -18.513 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: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -276.663724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.663724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.810776 (E_RNA) where: Base-Base interactions energy: -195.519 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.202 local terms energy: -81.089363 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -17.516 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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -256.400994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.400994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.408671 (E_RNA) where: Base-Base interactions energy: -184.944 where: short stacking energy: -74.600 Base-Backbone interact. energy: -0.062 local terms energy: -71.403455 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -12.731 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: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -253.378364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.378364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.853155 (E_RNA) where: Base-Base interactions energy: -180.765 where: short stacking energy: -75.554 Base-Backbone interact. energy: 0.118 local terms energy: -73.206311 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -19.193 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -241.628480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.628480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.695447 (E_RNA) where: Base-Base interactions energy: -178.621 where: short stacking energy: -68.973 Base-Backbone interact. energy: -0.465 local terms energy: -62.609147 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -14.047 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -244.762185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.762185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.851652 (E_RNA) where: Base-Base interactions energy: -178.293 where: short stacking energy: -69.757 Base-Backbone interact. energy: -0.410 local terms energy: -66.148866 where: bonds (distance) C4'-P energy: -6.465 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -10.212 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -235.803504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.803504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.886382 (E_RNA) where: Base-Base interactions energy: -163.861 where: short stacking energy: -64.415 Base-Backbone interact. energy: -1.278 local terms energy: -70.747240 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -12.485 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: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -246.482480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.482480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.641852 (E_RNA) where: Base-Base interactions energy: -182.266 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.827 local terms energy: -63.549180 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -11.306 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -290.345987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.345987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.384845 (E_RNA) where: Base-Base interactions energy: -201.185 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.795 local terms energy: -88.404297 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -18.267 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -279.449269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.449269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.542567 (E_RNA) where: Base-Base interactions energy: -194.999 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.189 local terms energy: -84.354397 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -18.860 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: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -270.592981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.592981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.622698 (E_RNA) where: Base-Base interactions energy: -193.496 where: short stacking energy: -76.074 Base-Backbone interact. energy: 0.826 local terms energy: -77.952798 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -14.418 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -249.098945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.098945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.266626 (E_RNA) where: Base-Base interactions energy: -178.503 where: short stacking energy: -68.277 Base-Backbone interact. energy: -0.650 local terms energy: -70.112961 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -7.941 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -262.555823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.555823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.556050 (E_RNA) where: Base-Base interactions energy: -189.312 where: short stacking energy: -73.740 Base-Backbone interact. energy: -0.104 local terms energy: -73.140222 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -13.536 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -250.299802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.299802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.422981 (E_RNA) where: Base-Base interactions energy: -187.194 where: short stacking energy: -66.550 Base-Backbone interact. energy: 5.990 local terms energy: -69.219328 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -11.797 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: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -254.981569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.981569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.015824 (E_RNA) where: Base-Base interactions energy: -184.091 where: short stacking energy: -74.773 Base-Backbone interact. energy: -0.365 local terms energy: -70.559413 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -20.938 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -244.011887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.011887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.163822 (E_RNA) where: Base-Base interactions energy: -172.911 where: short stacking energy: -62.307 Base-Backbone interact. energy: 1.151 local terms energy: -72.403106 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -10.418 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -241.920148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.920148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.957042 (E_RNA) where: Base-Base interactions energy: -182.217 where: short stacking energy: -68.454 Base-Backbone interact. energy: -0.333 local terms energy: -59.407697 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.037 (S_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: 355 Temperature: 1.350000 Total energy: -243.964324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.964324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.343470 (E_RNA) where: Base-Base interactions energy: -172.831 where: short stacking energy: -64.548 Base-Backbone interact. energy: -1.099 local terms energy: -70.413289 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -15.516 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -293.413340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.413340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.534994 (E_RNA) where: Base-Base interactions energy: -208.072 where: short stacking energy: -85.978 Base-Backbone interact. energy: -1.451 local terms energy: -84.012212 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -18.856 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -277.086645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.086645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.086645 (E_RNA) where: Base-Base interactions energy: -196.733 where: short stacking energy: -80.680 Base-Backbone interact. energy: -0.099 local terms energy: -80.254782 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -18.461 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -260.479381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.479381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.535706 (E_RNA) where: Base-Base interactions energy: -190.280 where: short stacking energy: -75.260 Base-Backbone interact. energy: 0.622 local terms energy: -70.877317 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -11.134 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: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -273.239451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.239451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.239451 (E_RNA) where: Base-Base interactions energy: -201.136 where: short stacking energy: -76.820 Base-Backbone interact. energy: -0.184 local terms energy: -71.919793 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -12.684 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -265.885837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.885837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.912764 (E_RNA) where: Base-Base interactions energy: -182.954 where: short stacking energy: -69.208 Base-Backbone interact. energy: 0.433 local terms energy: -83.391264 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.027 (S_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: 356 Temperature: 1.150000 Total energy: -249.459328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.459328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.657886 (E_RNA) where: Base-Base interactions energy: -170.886 where: short stacking energy: -64.668 Base-Backbone interact. energy: 0.098 local terms energy: -78.869837 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -14.696 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -252.377579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.377579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.813963 (E_RNA) where: Base-Base interactions energy: -174.516 where: short stacking energy: -72.139 Base-Backbone interact. energy: -0.036 local terms energy: -78.261860 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -13.662 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -236.840926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.840926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.883473 (E_RNA) where: Base-Base interactions energy: -169.604 where: short stacking energy: -62.032 Base-Backbone interact. energy: 2.067 local terms energy: -69.345650 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -7.989 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: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -247.082919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.082919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.342617 (E_RNA) where: Base-Base interactions energy: -178.944 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.078 local terms energy: -68.320812 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -12.207 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -241.187151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.187151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.188298 (E_RNA) where: Base-Base interactions energy: -178.773 where: short stacking energy: -70.068 Base-Backbone interact. energy: 2.270 local terms energy: -64.685796 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -292.733051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.733051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.800991 (E_RNA) where: Base-Base interactions energy: -204.203 where: short stacking energy: -81.957 Base-Backbone interact. energy: -1.326 local terms energy: -87.272868 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -19.402 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -274.096506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.096506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.167040 (E_RNA) where: Base-Base interactions energy: -189.870 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.209 local terms energy: -84.087934 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -19.113 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -255.321713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.321713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.321713 (E_RNA) where: Base-Base interactions energy: -186.887 where: short stacking energy: -65.470 Base-Backbone interact. energy: -1.369 local terms energy: -67.065710 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -7.981 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -269.242269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.242269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.277804 (E_RNA) where: Base-Base interactions energy: -193.901 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.388 local terms energy: -74.989306 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -14.786 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: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -264.560663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.560663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.630981 (E_RNA) where: Base-Base interactions energy: -185.736 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.003 local terms energy: -78.892192 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -15.368 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -253.388083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.388083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.585838 (E_RNA) where: Base-Base interactions energy: -176.751 where: short stacking energy: -66.965 Base-Backbone interact. energy: -0.960 local terms energy: -75.874891 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -10.570 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -250.451692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.451692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.486226 (E_RNA) where: Base-Base interactions energy: -172.425 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.016 local terms energy: -78.045126 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -12.451 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: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -244.719204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.719204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.126504 (E_RNA) where: Base-Base interactions energy: -177.640 where: short stacking energy: -71.454 Base-Backbone interact. energy: 2.234 local terms energy: -69.719854 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -12.707 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -231.633758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.633758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.717213 (E_RNA) where: Base-Base interactions energy: -162.208 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.809 local terms energy: -68.700477 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -8.466 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: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -234.688698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.688698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.749672 (E_RNA) where: Base-Base interactions energy: -175.984 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.658 local terms energy: -58.107595 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -10.343 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -11.909 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -288.487021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.487021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.518791 (E_RNA) where: Base-Base interactions energy: -201.895 where: short stacking energy: -86.223 Base-Backbone interact. energy: -0.761 local terms energy: -85.862372 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -20.732 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -280.415018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.415018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.523540 (E_RNA) where: Base-Base interactions energy: -192.119 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.197 local terms energy: -88.207324 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -16.533 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -276.830413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.830413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.841986 (E_RNA) where: Base-Base interactions energy: -193.375 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.136 local terms energy: -83.330128 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -19.309 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -261.626050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.626050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.791155 (E_RNA) where: Base-Base interactions energy: -179.591 where: short stacking energy: -71.531 Base-Backbone interact. energy: -1.450 local terms energy: -80.749958 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -12.580 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -261.442482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.442482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.473266 (E_RNA) where: Base-Base interactions energy: -182.807 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.491 local terms energy: -78.175996 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -10.868 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: 358 Temperature: 1.150000 Total energy: -267.564989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.564989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.595595 (E_RNA) where: Base-Base interactions energy: -187.746 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.297 local terms energy: -79.552643 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -19.211 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: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -244.717704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.717704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.828535 (E_RNA) where: Base-Base interactions energy: -172.044 where: short stacking energy: -65.264 Base-Backbone interact. energy: 1.486 local terms energy: -74.270244 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -14.176 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -244.932574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.932574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.262489 (E_RNA) where: Base-Base interactions energy: -173.889 where: short stacking energy: -62.758 Base-Backbone interact. energy: -0.012 local terms energy: -71.361204 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -8.042 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -243.121035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.121035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.130488 (E_RNA) where: Base-Base interactions energy: -176.203 where: short stacking energy: -66.294 Base-Backbone interact. energy: 0.543 local terms energy: -67.470597 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.009 (S_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: 358 Temperature: 1.350000 Total energy: -237.654436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.654436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.887237 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -65.379 Base-Backbone interact. energy: 0.866 local terms energy: -63.835526 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -11.805 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -283.643849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.643849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.775679 (E_RNA) where: Base-Base interactions energy: -203.776 where: short stacking energy: -82.280 Base-Backbone interact. energy: -0.506 local terms energy: -79.493857 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -15.584 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: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -280.460731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.460731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.519192 (E_RNA) where: Base-Base interactions energy: -199.028 where: short stacking energy: -75.051 Base-Backbone interact. energy: -0.332 local terms energy: -81.159274 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -15.713 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -274.549245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.549245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.565452 (E_RNA) where: Base-Base interactions energy: -186.508 where: short stacking energy: -72.838 Base-Backbone interact. energy: -1.284 local terms energy: -86.773392 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.016 (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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -261.292122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.292122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.308625 (E_RNA) where: Base-Base interactions energy: -195.338 where: short stacking energy: -76.790 Base-Backbone interact. energy: 0.254 local terms energy: -66.224397 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -11.961 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: 359 Temperature: 1.100000 Total energy: -251.499992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.499992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.499992 (E_RNA) where: Base-Base interactions energy: -181.313 where: short stacking energy: -66.275 Base-Backbone interact. energy: -1.015 local terms energy: -69.171821 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -9.563 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -268.048422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.048422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.163393 (E_RNA) where: Base-Base interactions energy: -190.066 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.113 local terms energy: -77.984723 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -15.895 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: 359 Temperature: 1.200000 Total energy: -256.300412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.300412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.403458 (E_RNA) where: Base-Base interactions energy: -184.444 where: short stacking energy: -68.148 Base-Backbone interact. energy: -0.210 local terms energy: -71.749749 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.103 (S_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: 359 Temperature: 1.250000 Total energy: -245.947905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.947905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.166283 (E_RNA) where: Base-Base interactions energy: -176.136 where: short stacking energy: -70.438 Base-Backbone interact. energy: -0.002 local terms energy: -70.028171 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -10.968 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -238.267987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.267987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.392934 (E_RNA) where: Base-Base interactions energy: -163.601 where: short stacking energy: -60.360 Base-Backbone interact. energy: -0.169 local terms energy: -74.623678 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -10.856 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -235.323759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.323759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.454734 (E_RNA) where: Base-Base interactions energy: -173.387 where: short stacking energy: -63.324 Base-Backbone interact. energy: 0.954 local terms energy: -63.020811 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -6.444 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -288.783611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.783611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.810091 (E_RNA) where: Base-Base interactions energy: -206.878 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.354 local terms energy: -81.577480 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -18.243 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: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -285.203856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.203856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.205447 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -79.134 Base-Backbone interact. energy: -1.412 local terms energy: -85.815378 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.002 (S_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: 360 Temperature: 1.000000 Total energy: -287.303695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.303695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.616851 (E_RNA) where: Base-Base interactions energy: -198.488 where: short stacking energy: -83.744 Base-Backbone interact. energy: -0.249 local terms energy: -88.878903 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -18.834 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -264.482739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.482739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.540896 (E_RNA) where: Base-Base interactions energy: -193.373 where: short stacking energy: -73.299 Base-Backbone interact. energy: -2.087 local terms energy: -69.081194 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -9.680 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: 360 Temperature: 1.100000 Total energy: -271.123084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.123084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.143860 (E_RNA) where: Base-Base interactions energy: -195.050 where: short stacking energy: -78.320 Base-Backbone interact. energy: -1.465 local terms energy: -74.628358 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -14.364 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: 360 Temperature: 1.150000 Total energy: -259.331301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.331301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.615549 (E_RNA) where: Base-Base interactions energy: -191.652 where: short stacking energy: -71.641 Base-Backbone interact. energy: 1.103 local terms energy: -69.065976 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -11.259 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -244.889602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.889602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.901121 (E_RNA) where: Base-Base interactions energy: -170.819 where: short stacking energy: -67.637 Base-Backbone interact. energy: -1.965 local terms energy: -72.116361 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -14.222 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -251.882884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.882884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.963454 (E_RNA) where: Base-Base interactions energy: -176.319 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.144 local terms energy: -75.500628 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -17.779 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -243.265353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.265353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.462818 (E_RNA) where: Base-Base interactions energy: -174.067 where: short stacking energy: -64.008 Base-Backbone interact. energy: 1.807 local terms energy: -71.202510 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -12.632 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: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -228.849840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.849840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.058131 (E_RNA) where: Base-Base interactions energy: -177.441 where: short stacking energy: -64.764 Base-Backbone interact. energy: 1.666 local terms energy: -53.283126 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -6.508 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -281.085231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.085231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.126656 (E_RNA) where: Base-Base interactions energy: -201.779 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.389 local terms energy: -78.958214 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.041 (S_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: 361 Temperature: 0.950000 Total energy: -282.697289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.697289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.712367 (E_RNA) where: Base-Base interactions energy: -193.470 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.817 local terms energy: -88.425926 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.015 (S_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: 361 Temperature: 1.000000 Total energy: -282.580939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.580939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.709401 (E_RNA) where: Base-Base interactions energy: -197.872 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.407 local terms energy: -84.430231 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -17.310 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: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -277.331308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.331308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.360382 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -75.889 Base-Backbone interact. energy: -0.798 local terms energy: -81.242874 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -17.573 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: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -250.733206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.733206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.894687 (E_RNA) where: Base-Base interactions energy: -184.605 where: short stacking energy: -71.148 Base-Backbone interact. energy: 1.963 local terms energy: -68.252920 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -7.779 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: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -239.243153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.243153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.582138 (E_RNA) where: Base-Base interactions energy: -172.126 where: short stacking energy: -65.914 Base-Backbone interact. energy: -0.413 local terms energy: -67.043199 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -4.524 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: 361 Temperature: 1.200000 Total energy: -242.821781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.821781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.858218 (E_RNA) where: Base-Base interactions energy: -177.815 where: short stacking energy: -70.081 Base-Backbone interact. energy: -2.204 local terms energy: -62.838572 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -10.564 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -9.682 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: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -234.747927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.747927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.430065 (E_RNA) where: Base-Base interactions energy: -159.720 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.767 local terms energy: -74.942708 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -7.371 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -246.584251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.584251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.685393 (E_RNA) where: Base-Base interactions energy: -175.485 where: short stacking energy: -70.142 Base-Backbone interact. energy: 0.141 local terms energy: -71.341403 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -14.369 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -236.730490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.730490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.802874 (E_RNA) where: Base-Base interactions energy: -175.842 where: short stacking energy: -67.634 Base-Backbone interact. energy: 0.040 local terms energy: -61.001229 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -5.697 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -292.009317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.009317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.062239 (E_RNA) where: Base-Base interactions energy: -208.701 where: short stacking energy: -83.236 Base-Backbone interact. energy: -0.145 local terms energy: -83.216785 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -15.060 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: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -280.231504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.231504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.502873 (E_RNA) where: Base-Base interactions energy: -192.392 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.083 local terms energy: -88.027569 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -20.720 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: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -276.554955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.554955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.587470 (E_RNA) where: Base-Base interactions energy: -201.684 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.319 local terms energy: -74.584195 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -16.605 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -273.365175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.365175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.417443 (E_RNA) where: Base-Base interactions energy: -185.329 where: short stacking energy: -73.320 Base-Backbone interact. energy: -0.727 local terms energy: -87.361834 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -14.622 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: 362 Temperature: 1.100000 Total energy: -257.580681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.580681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.651400 (E_RNA) where: Base-Base interactions energy: -181.570 where: short stacking energy: -68.552 Base-Backbone interact. energy: -0.417 local terms energy: -75.664383 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -13.977 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -259.380382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.380382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.680673 (E_RNA) where: Base-Base interactions energy: -190.982 where: short stacking energy: -76.416 Base-Backbone interact. energy: -0.365 local terms energy: -68.333816 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -7.952 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -237.265977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.265977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.298732 (E_RNA) where: Base-Base interactions energy: -176.152 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.340 local terms energy: -60.806786 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -10.554 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -232.209676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.209676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.714599 (E_RNA) where: Base-Base interactions energy: -160.762 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.161 local terms energy: -71.791664 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -11.863 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: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -238.139460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.139460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.345444 (E_RNA) where: Base-Base interactions energy: -177.000 where: short stacking energy: -68.974 Base-Backbone interact. energy: 0.920 local terms energy: -62.265277 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -10.380 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -248.861866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.861866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.058154 (E_RNA) where: Base-Base interactions energy: -173.030 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.874 local terms energy: -75.154481 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -16.058 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -294.983156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.983156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.032359 (E_RNA) where: Base-Base interactions energy: -211.259 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.497 local terms energy: -83.276358 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.049 (S_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: 363 Temperature: 0.950000 Total energy: -282.106196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.106196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.289863 (E_RNA) where: Base-Base interactions energy: -199.373 where: short stacking energy: -80.493 Base-Backbone interact. energy: -0.444 local terms energy: -82.472707 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -18.115 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: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -281.828935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.828935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.839004 (E_RNA) where: Base-Base interactions energy: -203.251 where: short stacking energy: -85.244 Base-Backbone interact. energy: 1.624 local terms energy: -80.211598 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 0.010 (S_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: 363 Temperature: 1.050000 Total energy: -274.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.031659 (E_RNA) where: Base-Base interactions energy: -196.403 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.436 local terms energy: -78.192324 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.044 (S_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: 363 Temperature: 1.100000 Total energy: -258.924303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.924303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.010682 (E_RNA) where: Base-Base interactions energy: -185.366 where: short stacking energy: -70.143 Base-Backbone interact. energy: -1.073 local terms energy: -72.571694 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -16.592 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -255.534557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.859740 (E_RNA) where: Base-Base interactions energy: -185.011 where: short stacking energy: -75.171 Base-Backbone interact. energy: 0.657 local terms energy: -71.505635 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -13.952 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -254.621090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.621090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.700250 (E_RNA) where: Base-Base interactions energy: -188.149 where: short stacking energy: -68.912 Base-Backbone interact. energy: 0.745 local terms energy: -67.297086 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -8.302 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -246.691289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.691289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.747379 (E_RNA) where: Base-Base interactions energy: -176.456 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.103 local terms energy: -70.189236 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -12.411 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -224.546487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.546487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.734527 (E_RNA) where: Base-Base interactions energy: -151.787 where: short stacking energy: -55.072 Base-Backbone interact. energy: -0.630 local terms energy: -72.318088 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -14.760 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: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -242.003790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.003790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.072218 (E_RNA) where: Base-Base interactions energy: -175.129 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.116 local terms energy: -66.828019 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -16.777 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: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -282.271230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.271230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.470740 (E_RNA) where: Base-Base interactions energy: -195.179 where: short stacking energy: -80.309 Base-Backbone interact. energy: -0.841 local terms energy: -86.450621 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -22.090 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -274.804442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.804442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.996776 (E_RNA) where: Base-Base interactions energy: -187.485 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.344 local terms energy: -87.167442 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -17.343 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: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -267.287165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.287165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.418234 (E_RNA) where: Base-Base interactions energy: -192.786 where: short stacking energy: -77.034 Base-Backbone interact. energy: 0.509 local terms energy: -75.141121 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -13.657 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: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -268.137955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.137955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.240253 (E_RNA) where: Base-Base interactions energy: -195.956 where: short stacking energy: -73.323 Base-Backbone interact. energy: -0.661 local terms energy: -71.623903 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -14.565 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -254.676063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.676063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.777247 (E_RNA) where: Base-Base interactions energy: -189.159 where: short stacking energy: -77.555 Base-Backbone interact. energy: 0.840 local terms energy: -66.458002 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -11.488 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -254.142552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.142552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.314026 (E_RNA) where: Base-Base interactions energy: -171.985 where: short stacking energy: -61.983 Base-Backbone interact. energy: -0.427 local terms energy: -81.901801 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -13.497 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -255.026526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.026526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.240646 (E_RNA) where: Base-Base interactions energy: -178.281 where: short stacking energy: -77.005 Base-Backbone interact. energy: -0.068 local terms energy: -76.892479 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -15.213 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -239.446561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.446561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.466829 (E_RNA) where: Base-Base interactions energy: -181.133 where: short stacking energy: -72.430 Base-Backbone interact. energy: -0.802 local terms energy: -57.532117 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -7.740 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -244.409719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.409719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.661687 (E_RNA) where: Base-Base interactions energy: -175.720 where: short stacking energy: -73.906 Base-Backbone interact. energy: -0.364 local terms energy: -68.577358 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -14.223 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -232.254036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.254036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.902618 (E_RNA) where: Base-Base interactions energy: -163.633 where: short stacking energy: -65.984 Base-Backbone interact. energy: -1.350 local terms energy: -67.919783 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -7.817 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: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -290.631306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.631306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.819203 (E_RNA) where: Base-Base interactions energy: -207.205 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.143 local terms energy: -83.470856 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -21.162 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -270.549298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.549298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.747231 (E_RNA) where: Base-Base interactions energy: -193.526 where: short stacking energy: -78.209 Base-Backbone interact. energy: 2.213 local terms energy: -79.435004 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -13.035 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -277.223078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.223078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.358420 (E_RNA) where: Base-Base interactions energy: -194.200 where: short stacking energy: -75.927 Base-Backbone interact. energy: -0.674 local terms energy: -82.483790 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -18.225 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: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -268.499583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.499583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.591824 (E_RNA) where: Base-Base interactions energy: -194.134 where: short stacking energy: -80.752 Base-Backbone interact. energy: -0.026 local terms energy: -74.431702 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -18.447 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -258.222634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.222634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.262071 (E_RNA) where: Base-Base interactions energy: -176.345 where: short stacking energy: -67.658 Base-Backbone interact. energy: -1.342 local terms energy: -80.575523 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -13.857 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: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -254.810259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.810259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.852097 (E_RNA) where: Base-Base interactions energy: -180.631 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.161 local terms energy: -74.059762 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -10.644 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: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -259.667359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.667359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.846721 (E_RNA) where: Base-Base interactions energy: -175.700 where: short stacking energy: -73.942 Base-Backbone interact. energy: 0.431 local terms energy: -84.577752 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -17.780 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -250.492547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.492547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.500462 (E_RNA) where: Base-Base interactions energy: -173.865 where: short stacking energy: -65.977 Base-Backbone interact. energy: -0.619 local terms energy: -76.016784 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -11.468 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -235.881097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.881097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.003345 (E_RNA) where: Base-Base interactions energy: -171.406 where: short stacking energy: -71.545 Base-Backbone interact. energy: -0.554 local terms energy: -64.043823 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -9.907 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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -228.633509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.633509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.633509 (E_RNA) where: Base-Base interactions energy: -164.847 where: short stacking energy: -64.235 Base-Backbone interact. energy: -0.740 local terms energy: -63.046559 where: bonds (distance) C4'-P energy: -10.026 bonds (distance) P-C4' energy: -10.596 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -9.283 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -295.925212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.925212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.937204 (E_RNA) where: Base-Base interactions energy: -206.205 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.402 local terms energy: -89.330802 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -21.739 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -285.256402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.256402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.293462 (E_RNA) where: Base-Base interactions energy: -202.775 where: short stacking energy: -84.326 Base-Backbone interact. energy: 0.270 local terms energy: -82.789204 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.037 (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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -271.833671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.833671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.859847 (E_RNA) where: Base-Base interactions energy: -195.642 where: short stacking energy: -84.309 Base-Backbone interact. energy: -0.103 local terms energy: -76.115190 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -15.538 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -277.438517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.438517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.504623 (E_RNA) where: Base-Base interactions energy: -192.425 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.029 local terms energy: -85.050455 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -19.321 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: 366 Temperature: 1.100000 Total energy: -260.060299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.060299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.309675 (E_RNA) where: Base-Base interactions energy: -177.875 where: short stacking energy: -69.173 Base-Backbone interact. energy: -1.728 local terms energy: -80.706594 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -12.198 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -248.991409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.991409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.046426 (E_RNA) where: Base-Base interactions energy: -179.073 where: short stacking energy: -67.584 Base-Backbone interact. energy: 3.245 local terms energy: -73.218645 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -11.164 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -259.111509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.111509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.150105 (E_RNA) where: Base-Base interactions energy: -178.516 where: short stacking energy: -74.203 Base-Backbone interact. energy: 0.552 local terms energy: -81.186698 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -20.187 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: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -242.416910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.416910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.416910 (E_RNA) where: Base-Base interactions energy: -170.728 where: short stacking energy: -63.839 Base-Backbone interact. energy: -0.560 local terms energy: -71.128459 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -12.606 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: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -227.340603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.340603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.369706 (E_RNA) where: Base-Base interactions energy: -164.425 where: short stacking energy: -60.387 Base-Backbone interact. energy: -0.771 local terms energy: -62.173352 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -10.161 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -235.885586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.885586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.947505 (E_RNA) where: Base-Base interactions energy: -184.420 where: short stacking energy: -66.253 Base-Backbone interact. energy: -0.445 local terms energy: -51.082229 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -7.231 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: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -296.647608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.647608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.771211 (E_RNA) where: Base-Base interactions energy: -205.057 where: short stacking energy: -86.681 Base-Backbone interact. energy: 0.130 local terms energy: -91.843836 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -22.090 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -281.398372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.398372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.487787 (E_RNA) where: Base-Base interactions energy: -197.313 where: short stacking energy: -84.709 Base-Backbone interact. energy: -0.088 local terms energy: -84.087334 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -18.349 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -275.114525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.114525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.114525 (E_RNA) where: Base-Base interactions energy: -192.990 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.401 local terms energy: -81.723294 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -13.669 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -265.510231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.510231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.627462 (E_RNA) where: Base-Base interactions energy: -190.392 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.294 local terms energy: -74.940853 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -14.750 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -255.267279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.267279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.482996 (E_RNA) where: Base-Base interactions energy: -173.804 where: short stacking energy: -66.943 Base-Backbone interact. energy: -1.511 local terms energy: -80.168224 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -8.092 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: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -258.446991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.446991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478221 (E_RNA) where: Base-Base interactions energy: -177.915 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.139 local terms energy: -80.423952 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -10.470 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -248.252055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.252055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.696605 (E_RNA) where: Base-Base interactions energy: -174.242 where: short stacking energy: -70.669 Base-Backbone interact. energy: -1.179 local terms energy: -73.275155 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -13.298 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -257.187123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.187123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.187123 (E_RNA) where: Base-Base interactions energy: -180.157 where: short stacking energy: -70.771 Base-Backbone interact. energy: 0.071 local terms energy: -77.100407 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -15.032 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -225.195310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.195310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.481822 (E_RNA) where: Base-Base interactions energy: -154.068 where: short stacking energy: -57.459 Base-Backbone interact. energy: 0.078 local terms energy: -71.491534 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -4.677 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -231.149184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.149184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.201184 (E_RNA) where: Base-Base interactions energy: -176.005 where: short stacking energy: -62.637 Base-Backbone interact. energy: -1.608 local terms energy: -53.588372 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -5.868 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -279.152257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.152257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.231413 (E_RNA) where: Base-Base interactions energy: -195.796 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.248 local terms energy: -83.187549 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -17.077 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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -285.099625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.099625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.099625 (E_RNA) where: Base-Base interactions energy: -201.129 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.776 local terms energy: -83.195207 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -17.572 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -275.083203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.083203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.083203 (E_RNA) where: Base-Base interactions energy: -198.154 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.119 local terms energy: -76.810051 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -14.249 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -280.322026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.322026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.547688 (E_RNA) where: Base-Base interactions energy: -191.261 where: short stacking energy: -80.879 Base-Backbone interact. energy: 0.664 local terms energy: -89.950349 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -21.265 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: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -260.326006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.326006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.358958 (E_RNA) where: Base-Base interactions energy: -188.621 where: short stacking energy: -72.967 Base-Backbone interact. energy: 1.062 local terms energy: -72.799287 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -15.296 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -248.997612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.997612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.271099 (E_RNA) where: Base-Base interactions energy: -182.701 where: short stacking energy: -71.092 Base-Backbone interact. energy: 0.834 local terms energy: -67.404377 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -11.507 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: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -253.479446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.479446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.621886 (E_RNA) where: Base-Base interactions energy: -180.079 where: short stacking energy: -67.792 Base-Backbone interact. energy: -0.042 local terms energy: -73.500960 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -13.454 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -246.101231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.101231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.101231 (E_RNA) where: Base-Base interactions energy: -180.640 where: short stacking energy: -69.473 Base-Backbone interact. energy: -0.014 local terms energy: -65.447269 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -11.501 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: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -234.226742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.226742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.757854 (E_RNA) where: Base-Base interactions energy: -160.299 where: short stacking energy: -62.891 Base-Backbone interact. energy: -0.757 local terms energy: -73.701971 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -9.880 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -231.426349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.426349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.483505 (E_RNA) where: Base-Base interactions energy: -175.597 where: short stacking energy: -65.511 Base-Backbone interact. energy: 0.154 local terms energy: -56.040188 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -8.905 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -287.068816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.068816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.088718 (E_RNA) where: Base-Base interactions energy: -205.802 where: short stacking energy: -85.054 Base-Backbone interact. energy: -0.126 local terms energy: -81.160503 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -15.756 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -284.511562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.511562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.511562 (E_RNA) where: Base-Base interactions energy: -201.843 where: short stacking energy: -77.682 Base-Backbone interact. energy: -0.190 local terms energy: -82.478973 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -21.165 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -278.372690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.372690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.408214 (E_RNA) where: Base-Base interactions energy: -196.684 where: short stacking energy: -78.452 Base-Backbone interact. energy: -0.717 local terms energy: -81.008061 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -20.724 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -288.198646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.198646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.198646 (E_RNA) where: Base-Base interactions energy: -205.716 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.121 local terms energy: -82.361351 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -15.649 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: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -269.826610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.826610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.934892 (E_RNA) where: Base-Base interactions energy: -182.359 where: short stacking energy: -69.971 Base-Backbone interact. energy: -0.802 local terms energy: -86.773839 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -14.380 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -254.288050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.288050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.366742 (E_RNA) where: Base-Base interactions energy: -185.372 where: short stacking energy: -73.079 Base-Backbone interact. energy: 1.613 local terms energy: -70.608391 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -11.121 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: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -255.346407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.346407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.357530 (E_RNA) where: Base-Base interactions energy: -188.057 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.410 local terms energy: -66.890747 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -12.568 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: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -238.948599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.948599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.012500 (E_RNA) where: Base-Base interactions energy: -173.111 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.819 local terms energy: -65.082547 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -12.079 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -265.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.786287 (E_RNA) where: Base-Base interactions energy: -187.095 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.121 local terms energy: -78.570222 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -16.386 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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -238.863839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.863839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.983250 (E_RNA) where: Base-Base interactions energy: -172.732 where: short stacking energy: -65.168 Base-Backbone interact. energy: 1.572 local terms energy: -67.823451 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -10.914 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -287.733456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.733456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.748789 (E_RNA) where: Base-Base interactions energy: -195.365 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.110 local terms energy: -92.273541 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.015 (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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -275.151454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.151454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.225793 (E_RNA) where: Base-Base interactions energy: -191.945 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.214 local terms energy: -83.066054 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -17.375 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -280.553219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.553219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.609445 (E_RNA) where: Base-Base interactions energy: -195.528 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.495 local terms energy: -84.586690 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -18.497 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -262.535689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.535689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.903762 (E_RNA) where: Base-Base interactions energy: -182.505 where: short stacking energy: -74.983 Base-Backbone interact. energy: 1.007 local terms energy: -81.405094 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -16.747 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -249.832481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.832481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.108499 (E_RNA) where: Base-Base interactions energy: -178.718 where: short stacking energy: -68.623 Base-Backbone interact. energy: 0.149 local terms energy: -71.540026 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -10.032 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: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -254.194608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.194608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.315332 (E_RNA) where: Base-Base interactions energy: -179.963 where: short stacking energy: -69.112 Base-Backbone interact. energy: -1.377 local terms energy: -72.975368 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -16.616 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: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -254.580381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.580381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.757787 (E_RNA) where: Base-Base interactions energy: -184.598 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.511 local terms energy: -69.648462 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -17.863 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -235.111749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.111749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.178776 (E_RNA) where: Base-Base interactions energy: -170.187 where: short stacking energy: -61.596 Base-Backbone interact. energy: -0.141 local terms energy: -64.851684 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -7.610 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: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -231.584679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.584679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.636044 (E_RNA) where: Base-Base interactions energy: -174.893 where: short stacking energy: -65.030 Base-Backbone interact. energy: 0.874 local terms energy: -57.617756 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -5.983 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -218.777229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.777229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.058523 (E_RNA) where: Base-Base interactions energy: -156.808 where: short stacking energy: -57.816 Base-Backbone interact. energy: 0.323 local terms energy: -62.573510 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -8.216 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -279.105971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.105971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.341168 (E_RNA) where: Base-Base interactions energy: -190.338 where: short stacking energy: -79.156 Base-Backbone interact. energy: -0.647 local terms energy: -88.355628 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -14.494 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -289.693336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.693336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.706244 (E_RNA) where: Base-Base interactions energy: -207.041 where: short stacking energy: -86.138 Base-Backbone interact. energy: 0.844 local terms energy: -83.510068 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -18.580 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -271.234963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.234963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.328640 (E_RNA) where: Base-Base interactions energy: -193.896 where: short stacking energy: -73.656 Base-Backbone interact. energy: -0.160 local terms energy: -77.272336 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.094 (S_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: 371 Temperature: 1.050000 Total energy: -257.839206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.839206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.152400 (E_RNA) where: Base-Base interactions energy: -187.057 where: short stacking energy: -77.953 Base-Backbone interact. energy: -1.824 local terms energy: -69.271667 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -11.763 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -265.765955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.765955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.793278 (E_RNA) where: Base-Base interactions energy: -189.945 where: short stacking energy: -79.454 Base-Backbone interact. energy: 0.754 local terms energy: -76.602112 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.027 (S_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: 371 Temperature: 1.150000 Total energy: -258.161032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.161032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.426654 (E_RNA) where: Base-Base interactions energy: -182.279 where: short stacking energy: -72.759 Base-Backbone interact. energy: 0.724 local terms energy: -76.871400 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -12.224 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: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -251.518043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.518043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.669870 (E_RNA) where: Base-Base interactions energy: -183.889 where: short stacking energy: -72.632 Base-Backbone interact. energy: -0.652 local terms energy: -67.129090 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -14.184 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -238.906868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.906868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.038047 (E_RNA) where: Base-Base interactions energy: -170.904 where: short stacking energy: -63.159 Base-Backbone interact. energy: 2.304 local terms energy: -70.438611 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -9.037 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -228.988085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.988085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.128694 (E_RNA) where: Base-Base interactions energy: -165.481 where: short stacking energy: -59.955 Base-Backbone interact. energy: -1.255 local terms energy: -62.392778 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -8.680 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: 371 Temperature: 1.350000 Total energy: -209.903754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.903754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.158405 (E_RNA) where: Base-Base interactions energy: -149.184 where: short stacking energy: -51.871 Base-Backbone interact. energy: -1.549 local terms energy: -59.425393 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -9.309 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -5.338 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: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -304.697988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.697988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.795729 (E_RNA) where: Base-Base interactions energy: -219.471 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.257 local terms energy: -85.067872 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -18.108 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: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -284.486544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.486544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.486544 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -83.747 Base-Backbone interact. energy: 0.464 local terms energy: -82.974657 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -13.100 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -280.386669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.386669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.676215 (E_RNA) where: Base-Base interactions energy: -194.791 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.949 local terms energy: -84.936402 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -19.014 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -271.730142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.730142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.833548 (E_RNA) where: Base-Base interactions energy: -189.261 where: short stacking energy: -70.502 Base-Backbone interact. energy: 0.378 local terms energy: -82.950012 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: 0.103 (S_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: 372 Temperature: 1.100000 Total energy: -261.028627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.028627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.443052 (E_RNA) where: Base-Base interactions energy: -186.897 where: short stacking energy: -74.810 Base-Backbone interact. energy: -0.288 local terms energy: -74.258080 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -13.255 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: 372 Temperature: 1.150000 Total energy: -257.841884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.841884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.017812 (E_RNA) where: Base-Base interactions energy: -179.507 where: short stacking energy: -73.446 Base-Backbone interact. energy: -0.594 local terms energy: -77.916840 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -14.039 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: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -255.959565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.959565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.180697 (E_RNA) where: Base-Base interactions energy: -181.807 where: short stacking energy: -72.654 Base-Backbone interact. energy: -0.732 local terms energy: -73.642001 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -15.379 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -251.924898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.924898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.185078 (E_RNA) where: Base-Base interactions energy: -179.433 where: short stacking energy: -74.007 Base-Backbone interact. energy: 0.600 local terms energy: -73.351681 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -16.579 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -213.338427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.338427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.910266 (E_RNA) where: Base-Base interactions energy: -163.000 where: short stacking energy: -50.975 Base-Backbone interact. energy: -0.959 local terms energy: -49.951930 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -2.980 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -227.782842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.782842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.990232 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.943 local terms energy: -65.613330 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -8.702 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: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -287.044884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.044884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.082738 (E_RNA) where: Base-Base interactions energy: -197.457 where: short stacking energy: -81.483 Base-Backbone interact. energy: -0.206 local terms energy: -89.419865 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -14.902 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: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -275.984889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.984889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.115944 (E_RNA) where: Base-Base interactions energy: -192.592 where: short stacking energy: -77.695 Base-Backbone interact. energy: 2.051 local terms energy: -85.574789 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -19.278 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -271.302412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.302412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.356829 (E_RNA) where: Base-Base interactions energy: -195.575 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.212 local terms energy: -75.570152 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -14.592 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -273.279220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.279220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.393102 (E_RNA) where: Base-Base interactions energy: -191.577 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.372 local terms energy: -81.444075 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -16.854 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -256.164371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.164371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.302403 (E_RNA) where: Base-Base interactions energy: -187.220 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.421 local terms energy: -68.661680 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -10.835 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -251.651548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.651548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.835518 (E_RNA) where: Base-Base interactions energy: -182.291 where: short stacking energy: -69.882 Base-Backbone interact. energy: -0.226 local terms energy: -69.319088 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -10.544 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -255.752279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.752279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.859211 (E_RNA) where: Base-Base interactions energy: -185.885 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.407 local terms energy: -69.567038 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -14.601 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -241.082125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.082125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.161308 (E_RNA) where: Base-Base interactions energy: -173.866 where: short stacking energy: -61.752 Base-Backbone interact. energy: 0.421 local terms energy: -67.716735 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -9.929 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -232.421697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.421697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.742730 (E_RNA) where: Base-Base interactions energy: -161.274 where: short stacking energy: -60.078 Base-Backbone interact. energy: 0.407 local terms energy: -71.875460 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -12.919 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: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -218.802986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.802986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.520039 (E_RNA) where: Base-Base interactions energy: -160.524 where: short stacking energy: -61.215 Base-Backbone interact. energy: 1.646 local terms energy: -60.642038 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -5.090 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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -295.907234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.907234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.920682 (E_RNA) where: Base-Base interactions energy: -212.923 where: short stacking energy: -92.165 Base-Backbone interact. energy: 0.602 local terms energy: -83.599578 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -20.292 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -283.722363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.722363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.879927 (E_RNA) where: Base-Base interactions energy: -203.435 where: short stacking energy: -75.436 Base-Backbone interact. energy: 2.608 local terms energy: -83.052373 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -15.688 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: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -281.200441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.200441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.200441 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -84.496 Base-Backbone interact. energy: -1.572 local terms energy: -80.436866 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -17.166 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: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -268.078602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.078602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.190831 (E_RNA) where: Base-Base interactions energy: -190.599 where: short stacking energy: -77.206 Base-Backbone interact. energy: 0.292 local terms energy: -77.884091 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -16.084 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: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -262.746345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.746345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.874721 (E_RNA) where: Base-Base interactions energy: -183.938 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.879 local terms energy: -78.058635 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -11.766 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: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -241.395539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.395539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.398028 (E_RNA) where: Base-Base interactions energy: -177.632 where: short stacking energy: -64.903 Base-Backbone interact. energy: -0.994 local terms energy: -62.771787 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.002 (S_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: 374 Temperature: 1.200000 Total energy: -243.420270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.420270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.504863 (E_RNA) where: Base-Base interactions energy: -175.774 where: short stacking energy: -70.012 Base-Backbone interact. energy: -0.416 local terms energy: -67.314720 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -8.723 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -235.851744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.851744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.061897 (E_RNA) where: Base-Base interactions energy: -170.743 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.152 local terms energy: -65.166987 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -11.392 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -8.410 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -227.935629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.935629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.954285 (E_RNA) where: Base-Base interactions energy: -163.774 where: short stacking energy: -61.411 Base-Backbone interact. energy: 1.479 local terms energy: -65.659667 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -8.106 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -254.904096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.904096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.088534 (E_RNA) where: Base-Base interactions energy: -179.030 where: short stacking energy: -75.404 Base-Backbone interact. energy: -0.262 local terms energy: -75.796694 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -15.615 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -287.634032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.634032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.634032 (E_RNA) where: Base-Base interactions energy: -207.672 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.315 local terms energy: -79.646934 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -18.011 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -289.605444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.605444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.774288 (E_RNA) where: Base-Base interactions energy: -207.420 where: short stacking energy: -81.604 Base-Backbone interact. energy: -1.102 local terms energy: -81.251837 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -19.366 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -276.907450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.907450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.914625 (E_RNA) where: Base-Base interactions energy: -201.440 where: short stacking energy: -82.422 Base-Backbone interact. energy: 1.466 local terms energy: -76.940665 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -12.771 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -270.668438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.668438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.729751 (E_RNA) where: Base-Base interactions energy: -198.600 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.195 local terms energy: -71.934754 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -20.205 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -269.728729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.728729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.881705 (E_RNA) where: Base-Base interactions energy: -187.629 where: short stacking energy: -74.013 Base-Backbone interact. energy: -0.187 local terms energy: -82.065543 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -17.515 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: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -246.907904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.907904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.157418 (E_RNA) where: Base-Base interactions energy: -181.026 where: short stacking energy: -71.851 Base-Backbone interact. energy: 2.302 local terms energy: -68.433320 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -8.024 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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -242.470595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.470595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.560882 (E_RNA) where: Base-Base interactions energy: -170.565 where: short stacking energy: -62.250 Base-Backbone interact. energy: 0.952 local terms energy: -72.947137 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -4.353 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -245.025841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.025841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.156211 (E_RNA) where: Base-Base interactions energy: -175.224 where: short stacking energy: -71.381 Base-Backbone interact. energy: -0.248 local terms energy: -69.683990 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -10.522 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -240.285327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.285327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.343806 (E_RNA) where: Base-Base interactions energy: -179.559 where: short stacking energy: -69.558 Base-Backbone interact. energy: -1.759 local terms energy: -59.025892 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -7.843 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -240.830196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.830196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.894431 (E_RNA) where: Base-Base interactions energy: -167.416 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.086 local terms energy: -73.392701 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -10.313 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -293.327896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.327896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.349442 (E_RNA) where: Base-Base interactions energy: -205.623 where: short stacking energy: -80.491 Base-Backbone interact. energy: -0.022 local terms energy: -87.704219 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -14.549 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -289.710386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.710386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.710386 (E_RNA) where: Base-Base interactions energy: -203.069 where: short stacking energy: -84.728 Base-Backbone interact. energy: 0.274 local terms energy: -86.915436 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -15.460 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: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -274.354277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.354277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.601841 (E_RNA) where: Base-Base interactions energy: -190.595 where: short stacking energy: -80.493 Base-Backbone interact. energy: -1.196 local terms energy: -82.810775 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -19.667 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -268.408776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.408776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.535782 (E_RNA) where: Base-Base interactions energy: -186.805 where: short stacking energy: -69.300 Base-Backbone interact. energy: 0.421 local terms energy: -82.151980 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 0.127 (S_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: -282.448948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.448948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.466619 (E_RNA) where: Base-Base interactions energy: -201.915 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.270 local terms energy: -80.281256 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -21.498 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: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -245.454180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.454180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.551430 (E_RNA) where: Base-Base interactions energy: -180.661 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.244 local terms energy: -64.646247 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -8.256 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -243.603869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.603869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.603869 (E_RNA) where: Base-Base interactions energy: -176.364 where: short stacking energy: -70.094 Base-Backbone interact. energy: -0.522 local terms energy: -66.717876 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -9.029 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -9.200 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -239.701857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.701857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.746185 (E_RNA) where: Base-Base interactions energy: -165.628 where: short stacking energy: -58.037 Base-Backbone interact. energy: -1.163 local terms energy: -72.955347 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.044 (S_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: 376 Temperature: 1.300000 Total energy: -251.512571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.512571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.626489 (E_RNA) where: Base-Base interactions energy: -182.728 where: short stacking energy: -67.465 Base-Backbone interact. energy: 1.491 local terms energy: -70.389010 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -13.159 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -231.818428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.818428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.953274 (E_RNA) where: Base-Base interactions energy: -175.497 where: short stacking energy: -72.724 Base-Backbone interact. energy: 1.811 local terms energy: -58.267473 where: bonds (distance) C4'-P energy: -7.813 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -9.550 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -289.941303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.941303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.004384 (E_RNA) where: Base-Base interactions energy: -207.051 where: short stacking energy: -80.493 Base-Backbone interact. energy: -0.098 local terms energy: -82.856058 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -14.756 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -278.948042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.948042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.955754 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.725 local terms energy: -77.112487 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -16.533 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -286.260142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.260142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.393570 (E_RNA) where: Base-Base interactions energy: -201.691 where: short stacking energy: -86.125 Base-Backbone interact. energy: -0.494 local terms energy: -84.208843 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -21.364 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -274.504745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.504745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.512461 (E_RNA) where: Base-Base interactions energy: -191.640 where: short stacking energy: -79.744 Base-Backbone interact. energy: 0.191 local terms energy: -83.063855 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -18.630 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -269.308910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.308910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.449507 (E_RNA) where: Base-Base interactions energy: -193.992 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.384 local terms energy: -75.073876 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -16.071 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -247.934632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.934632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.995046 (E_RNA) where: Base-Base interactions energy: -181.051 where: short stacking energy: -67.572 Base-Backbone interact. energy: 0.512 local terms energy: -67.455690 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -10.919 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: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -239.635519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.635519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.003987 (E_RNA) where: Base-Base interactions energy: -182.178 where: short stacking energy: -66.340 Base-Backbone interact. energy: -1.223 local terms energy: -56.602675 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -8.034 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -245.411528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.411528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.506000 (E_RNA) where: Base-Base interactions energy: -174.335 where: short stacking energy: -68.144 Base-Backbone interact. energy: -0.525 local terms energy: -70.646585 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.094 (S_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: 377 Temperature: 1.300000 Total energy: -230.470034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.470034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.695320 (E_RNA) where: Base-Base interactions energy: -170.726 where: short stacking energy: -63.339 Base-Backbone interact. energy: 1.804 local terms energy: -61.772550 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -9.768 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: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -237.662824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.776966 (E_RNA) where: Base-Base interactions energy: -164.728 where: short stacking energy: -62.453 Base-Backbone interact. energy: -0.316 local terms energy: -72.732832 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -10.057 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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -295.928645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.928645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.951023 (E_RNA) where: Base-Base interactions energy: -208.303 where: short stacking energy: -90.472 Base-Backbone interact. energy: 0.054 local terms energy: -87.701782 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -21.042 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -284.077316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.077316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.091075 (E_RNA) where: Base-Base interactions energy: -207.945 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.012 local terms energy: -76.134584 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.014 (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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -272.053168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.053168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.286684 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -76.844 Base-Backbone interact. energy: -0.690 local terms energy: -78.273857 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -16.939 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: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -278.094888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.094888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.182720 (E_RNA) where: Base-Base interactions energy: -202.972 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.319 local terms energy: -74.891708 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -15.430 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: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -265.825601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.825601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.015727 (E_RNA) where: Base-Base interactions energy: -193.706 where: short stacking energy: -72.923 Base-Backbone interact. energy: -0.241 local terms energy: -72.068939 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -16.139 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -258.418542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.418542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.425969 (E_RNA) where: Base-Base interactions energy: -188.850 where: short stacking energy: -74.990 Base-Backbone interact. energy: -0.086 local terms energy: -69.490093 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -14.230 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: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -260.086116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.086116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.317376 (E_RNA) where: Base-Base interactions energy: -182.856 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.023 local terms energy: -77.437830 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -16.649 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: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -230.874572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.874572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.912201 (E_RNA) where: Base-Base interactions energy: -168.086 where: short stacking energy: -64.026 Base-Backbone interact. energy: -0.791 local terms energy: -62.035279 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -4.904 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -232.393691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.393691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.820503 (E_RNA) where: Base-Base interactions energy: -169.794 where: short stacking energy: -66.439 Base-Backbone interact. energy: -0.511 local terms energy: -62.515744 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -13.118 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -233.393627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.393627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.712437 (E_RNA) where: Base-Base interactions energy: -172.595 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.338 local terms energy: -60.779967 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -8.506 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -12.465 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -300.780143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.780143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.903362 (E_RNA) where: Base-Base interactions energy: -207.513 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.511 local terms energy: -92.879582 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -20.248 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -284.676320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.676320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.700386 (E_RNA) where: Base-Base interactions energy: -194.623 where: short stacking energy: -81.168 Base-Backbone interact. energy: -0.872 local terms energy: -89.205460 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -17.460 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: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -277.843639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.843639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.873932 (E_RNA) where: Base-Base interactions energy: -188.114 where: short stacking energy: -72.791 Base-Backbone interact. energy: -0.439 local terms energy: -89.321196 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -18.304 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -265.538426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.538426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.546511 (E_RNA) where: Base-Base interactions energy: -184.956 where: short stacking energy: -75.801 Base-Backbone interact. energy: 0.070 local terms energy: -80.659818 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -13.333 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -267.892579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.892579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.935836 (E_RNA) where: Base-Base interactions energy: -192.198 where: short stacking energy: -78.052 Base-Backbone interact. energy: -0.403 local terms energy: -75.334932 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -15.383 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: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -265.414981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.414981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.639979 (E_RNA) where: Base-Base interactions energy: -185.236 where: short stacking energy: -77.062 Base-Backbone interact. energy: -0.433 local terms energy: -79.971196 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -15.452 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -257.422626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.422626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.524259 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.095 local terms energy: -81.254085 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -19.861 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: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -236.411556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.411556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.506005 (E_RNA) where: Base-Base interactions energy: -172.955 where: short stacking energy: -61.443 Base-Backbone interact. energy: -0.627 local terms energy: -62.924146 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.094 (S_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: 379 Temperature: 1.300000 Total energy: -243.121720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.121720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.486005 (E_RNA) where: Base-Base interactions energy: -169.288 where: short stacking energy: -66.943 Base-Backbone interact. energy: -0.931 local terms energy: -73.267076 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -12.763 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -227.711357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.711357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.938414 (E_RNA) where: Base-Base interactions energy: -170.052 where: short stacking energy: -63.234 Base-Backbone interact. energy: -0.768 local terms energy: -57.119061 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -8.929 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -293.012561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.012561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.093916 (E_RNA) where: Base-Base interactions energy: -205.695 where: short stacking energy: -88.544 Base-Backbone interact. energy: -0.283 local terms energy: -87.115950 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -16.412 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -285.418515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.418515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.732455 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -84.722 Base-Backbone interact. energy: -0.100 local terms energy: -85.839766 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -20.541 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -282.794433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.794433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.805876 (E_RNA) where: Base-Base interactions energy: -200.218 where: short stacking energy: -77.782 Base-Backbone interact. energy: 0.010 local terms energy: -82.597890 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -17.587 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -268.027512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.027512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.202377 (E_RNA) where: Base-Base interactions energy: -191.518 where: short stacking energy: -77.081 Base-Backbone interact. energy: -0.172 local terms energy: -76.511644 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -13.834 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -268.248838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.248838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.255951 (E_RNA) where: Base-Base interactions energy: -188.636 where: short stacking energy: -77.243 Base-Backbone interact. energy: -1.038 local terms energy: -78.582556 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -12.922 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -260.514423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.514423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.546676 (E_RNA) where: Base-Base interactions energy: -187.199 where: short stacking energy: -69.279 Base-Backbone interact. energy: 0.158 local terms energy: -73.505827 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -12.741 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -243.804774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.804774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.980812 (E_RNA) where: Base-Base interactions energy: -174.189 where: short stacking energy: -65.592 Base-Backbone interact. energy: 1.636 local terms energy: -71.427948 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -9.318 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -239.033654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.033654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.494247 (E_RNA) where: Base-Base interactions energy: -171.483 where: short stacking energy: -65.936 Base-Backbone interact. energy: -1.190 local terms energy: -66.820725 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -9.002 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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -222.666270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.666270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.789737 (E_RNA) where: Base-Base interactions energy: -166.722 where: short stacking energy: -63.182 Base-Backbone interact. energy: -0.849 local terms energy: -55.218869 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -7.771 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: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -227.938624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.938624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.043048 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -64.571 Base-Backbone interact. energy: 1.614 local terms energy: -66.989717 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -11.539 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -276.764199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.764199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.809531 (E_RNA) where: Base-Base interactions energy: -197.290 where: short stacking energy: -78.479 Base-Backbone interact. energy: -0.182 local terms energy: -79.337847 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -16.164 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -288.935057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.935057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.037615 (E_RNA) where: Base-Base interactions energy: -200.360 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.545 local terms energy: -88.132871 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.103 (S_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: 381 Temperature: 1.000000 Total energy: -279.516052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.516052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.520670 (E_RNA) where: Base-Base interactions energy: -194.276 where: short stacking energy: -78.167 Base-Backbone interact. energy: -0.309 local terms energy: -84.936190 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -13.903 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: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -267.747559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.747559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.900205 (E_RNA) where: Base-Base interactions energy: -191.975 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.116 local terms energy: -75.808907 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -12.083 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: 381 Temperature: 1.100000 Total energy: -264.155088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.155088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.190137 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -74.509 Base-Backbone interact. energy: -1.703 local terms energy: -77.438032 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -15.631 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -243.316509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.316509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.533717 (E_RNA) where: Base-Base interactions energy: -174.192 where: short stacking energy: -66.627 Base-Backbone interact. energy: -0.083 local terms energy: -69.259015 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -13.838 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: 381 Temperature: 1.200000 Total energy: -248.686871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.686871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.694810 (E_RNA) where: Base-Base interactions energy: -180.174 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.894 local terms energy: -67.626039 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -9.005 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -237.314183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.314183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.443304 (E_RNA) where: Base-Base interactions energy: -176.918 where: short stacking energy: -70.812 Base-Backbone interact. energy: -0.327 local terms energy: -60.198212 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -11.462 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: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -236.087237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.087237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.125677 (E_RNA) where: Base-Base interactions energy: -170.052 where: short stacking energy: -59.105 Base-Backbone interact. energy: -1.328 local terms energy: -64.746363 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -8.255 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -228.992570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.992570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.027106 (E_RNA) where: Base-Base interactions energy: -173.993 where: short stacking energy: -63.203 Base-Backbone interact. energy: -0.342 local terms energy: -54.692150 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -8.706 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -286.887077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.887077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.942035 (E_RNA) where: Base-Base interactions energy: -203.800 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.035 local terms energy: -83.107450 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -16.091 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -282.800945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.800945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.800945 (E_RNA) where: Base-Base interactions energy: -203.134 where: short stacking energy: -80.807 Base-Backbone interact. energy: 0.215 local terms energy: -79.882034 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -15.643 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -274.384919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.384919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.601147 (E_RNA) where: Base-Base interactions energy: -197.561 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.256 local terms energy: -76.784014 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -15.355 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -271.798223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.798223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.838885 (E_RNA) where: Base-Base interactions energy: -192.552 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.421 local terms energy: -78.865637 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.041 (S_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: 382 Temperature: 1.100000 Total energy: -247.633825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.674845 (E_RNA) where: Base-Base interactions energy: -177.589 where: short stacking energy: -68.198 Base-Backbone interact. energy: -0.152 local terms energy: -69.933022 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.041 (S_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: 382 Temperature: 1.150000 Total energy: -264.116285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.116285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.423573 (E_RNA) where: Base-Base interactions energy: -181.572 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.677 local terms energy: -82.174752 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -16.169 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -238.173934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.173934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.312351 (E_RNA) where: Base-Base interactions energy: -179.918 where: short stacking energy: -60.750 Base-Backbone interact. energy: -1.499 local terms energy: -56.894925 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -7.967 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -249.466700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.466700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.510148 (E_RNA) where: Base-Base interactions energy: -180.132 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.174 local terms energy: -69.203685 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -10.954 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -238.789960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.789960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.080884 (E_RNA) where: Base-Base interactions energy: -174.074 where: short stacking energy: -65.962 Base-Backbone interact. energy: 0.687 local terms energy: -65.693442 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -9.878 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -225.263230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.263230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.597106 (E_RNA) where: Base-Base interactions energy: -162.960 where: short stacking energy: -64.301 Base-Backbone interact. energy: -1.104 local terms energy: -61.532834 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -6.981 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -286.163163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.163163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.173110 (E_RNA) where: Base-Base interactions energy: -198.713 where: short stacking energy: -78.109 Base-Backbone interact. energy: -0.317 local terms energy: -87.143876 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.010 (S_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: 383 Temperature: 0.950000 Total energy: -278.850716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.850716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.951706 (E_RNA) where: Base-Base interactions energy: -197.278 where: short stacking energy: -80.498 Base-Backbone interact. energy: 0.035 local terms energy: -81.709332 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -15.506 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: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -280.163061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.163061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.406554 (E_RNA) where: Base-Base interactions energy: -199.752 where: short stacking energy: -77.945 Base-Backbone interact. energy: 0.502 local terms energy: -81.155708 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -17.748 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -272.410418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.410418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.423841 (E_RNA) where: Base-Base interactions energy: -197.365 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.553 local terms energy: -74.506044 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -16.568 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: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -255.543563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.629049 (E_RNA) where: Base-Base interactions energy: -182.307 where: short stacking energy: -69.382 Base-Backbone interact. energy: -0.285 local terms energy: -73.036967 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -12.290 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -268.922113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.922113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.091055 (E_RNA) where: Base-Base interactions energy: -190.754 where: short stacking energy: -78.113 Base-Backbone interact. energy: 0.463 local terms energy: -78.800087 where: bonds (distance) C4'-P energy: -8.955 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -16.060 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: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -242.085778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.085778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.435418 (E_RNA) where: Base-Base interactions energy: -181.091 where: short stacking energy: -71.557 Base-Backbone interact. energy: 0.146 local terms energy: -61.490753 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -9.641 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -239.999305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.999305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.135563 (E_RNA) where: Base-Base interactions energy: -163.309 where: short stacking energy: -56.780 Base-Backbone interact. energy: -1.290 local terms energy: -75.537115 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -7.676 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -239.492823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.492823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.566040 (E_RNA) where: Base-Base interactions energy: -176.800 where: short stacking energy: -65.496 Base-Backbone interact. energy: -0.273 local terms energy: -62.493049 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -14.643 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: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -227.402476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.402476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.782801 (E_RNA) where: Base-Base interactions energy: -162.019 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.837 local terms energy: -64.926813 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -3.860 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -280.020004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.020004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.043242 (E_RNA) where: Base-Base interactions energy: -195.490 where: short stacking energy: -82.262 Base-Backbone interact. energy: 0.015 local terms energy: -84.568224 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -16.453 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -283.528648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.528648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.543352 (E_RNA) where: Base-Base interactions energy: -198.870 where: short stacking energy: -77.314 Base-Backbone interact. energy: -1.232 local terms energy: -83.440855 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.015 (S_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: -275.730317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.730317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.811233 (E_RNA) where: Base-Base interactions energy: -199.334 where: short stacking energy: -77.209 Base-Backbone interact. energy: -0.377 local terms energy: -76.099649 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -14.234 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: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -272.266499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.266499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.288137 (E_RNA) where: Base-Base interactions energy: -199.934 where: short stacking energy: -79.270 Base-Backbone interact. energy: -0.395 local terms energy: -71.959329 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -13.457 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: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -263.439093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.439093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.457880 (E_RNA) where: Base-Base interactions energy: -191.182 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.099 local terms energy: -72.176958 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -14.415 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -264.928184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.928184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.001713 (E_RNA) where: Base-Base interactions energy: -189.230 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.268 local terms energy: -75.503536 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -15.980 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -241.634742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.634742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.830315 (E_RNA) where: Base-Base interactions energy: -179.291 where: short stacking energy: -72.281 Base-Backbone interact. energy: -0.102 local terms energy: -62.436957 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -11.017 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -238.662945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.662945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.676317 (E_RNA) where: Base-Base interactions energy: -170.959 where: short stacking energy: -69.391 Base-Backbone interact. energy: -1.418 local terms energy: -66.299600 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -9.068 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -231.773018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.773018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.972079 (E_RNA) where: Base-Base interactions energy: -170.449 where: short stacking energy: -60.120 Base-Backbone interact. energy: -1.185 local terms energy: -60.338083 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -6.923 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -231.696408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.696408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.886742 (E_RNA) where: Base-Base interactions energy: -168.772 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.156 local terms energy: -62.958665 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -11.427 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -290.120225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.120225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.263590 (E_RNA) where: Base-Base interactions energy: -197.574 where: short stacking energy: -84.846 Base-Backbone interact. energy: -0.295 local terms energy: -92.394535 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -18.605 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: 385 Temperature: 0.950000 Total energy: -288.208791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.208791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.347469 (E_RNA) where: Base-Base interactions energy: -202.081 where: short stacking energy: -84.540 Base-Backbone interact. energy: -1.185 local terms energy: -85.081379 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -16.260 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -274.483629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.483629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.563745 (E_RNA) where: Base-Base interactions energy: -191.194 where: short stacking energy: -77.103 Base-Backbone interact. energy: -1.051 local terms energy: -82.319456 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -20.356 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -264.338619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.338619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.395029 (E_RNA) where: Base-Base interactions energy: -187.367 where: short stacking energy: -69.975 Base-Backbone interact. energy: -0.523 local terms energy: -76.505581 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -13.661 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -259.634212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.634212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.748590 (E_RNA) where: Base-Base interactions energy: -186.978 where: short stacking energy: -69.675 Base-Backbone interact. energy: -0.028 local terms energy: -72.742081 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -12.352 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -239.468291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.468291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.560015 (E_RNA) where: Base-Base interactions energy: -175.535 where: short stacking energy: -66.755 Base-Backbone interact. energy: 2.324 local terms energy: -66.349168 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -9.940 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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -258.718804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.718804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.174490 (E_RNA) where: Base-Base interactions energy: -181.606 where: short stacking energy: -69.501 Base-Backbone interact. energy: 0.575 local terms energy: -78.144175 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -13.186 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: 385 Temperature: 1.250000 Total energy: -232.206008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.206008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.323289 (E_RNA) where: Base-Base interactions energy: -173.033 where: short stacking energy: -60.878 Base-Backbone interact. energy: -1.201 local terms energy: -58.089671 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -7.230 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -230.280042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.280042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.325750 (E_RNA) where: Base-Base interactions energy: -167.745 where: short stacking energy: -61.003 Base-Backbone interact. energy: 4.643 local terms energy: -67.223679 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -10.798 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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -233.892340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.892340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.154704 (E_RNA) where: Base-Base interactions energy: -165.086 where: short stacking energy: -64.631 Base-Backbone interact. energy: -0.992 local terms energy: -68.077180 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -12.730 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -288.132834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.132834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.191482 (E_RNA) where: Base-Base interactions energy: -197.850 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.884 local terms energy: -89.457522 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -22.647 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -282.691853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.691853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.761058 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -82.449 Base-Backbone interact. energy: -0.903 local terms energy: -79.956337 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -17.901 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -282.445885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.445885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.483768 (E_RNA) where: Base-Base interactions energy: -202.406 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.064 local terms energy: -80.013894 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -20.076 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -264.763378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.763378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.783863 (E_RNA) where: Base-Base interactions energy: -198.928 where: short stacking energy: -82.226 Base-Backbone interact. energy: -1.476 local terms energy: -64.380120 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -13.402 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: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -264.010515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.010515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.250990 (E_RNA) where: Base-Base interactions energy: -188.727 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.977 local terms energy: -74.546932 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -12.732 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -256.928796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.928796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.929914 (E_RNA) where: Base-Base interactions energy: -181.307 where: short stacking energy: -73.325 Base-Backbone interact. energy: 0.100 local terms energy: -75.723281 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.001 (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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -239.921620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.921620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.137684 (E_RNA) where: Base-Base interactions energy: -168.677 where: short stacking energy: -63.935 Base-Backbone interact. energy: -0.721 local terms energy: -70.739196 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -8.292 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -250.734575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.734575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.858465 (E_RNA) where: Base-Base interactions energy: -182.650 where: short stacking energy: -75.356 Base-Backbone interact. energy: -0.156 local terms energy: -68.052524 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -14.385 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: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -230.171574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.171574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.358167 (E_RNA) where: Base-Base interactions energy: -173.714 where: short stacking energy: -58.868 Base-Backbone interact. energy: -0.765 local terms energy: -55.878817 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -5.588 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: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -224.284172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.284172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.615873 (E_RNA) where: Base-Base interactions energy: -159.974 where: short stacking energy: -62.246 Base-Backbone interact. energy: 0.170 local terms energy: -64.811368 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -10.079 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -286.977886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.977886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.044715 (E_RNA) where: Base-Base interactions energy: -198.956 where: short stacking energy: -80.662 Base-Backbone interact. energy: -0.739 local terms energy: -87.350259 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -20.525 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: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -286.981970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.981970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.981970 (E_RNA) where: Base-Base interactions energy: -195.614 where: short stacking energy: -86.569 Base-Backbone interact. energy: 0.516 local terms energy: -91.884144 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -24.168 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -272.943799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.943799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.988465 (E_RNA) where: Base-Base interactions energy: -193.023 where: short stacking energy: -78.706 Base-Backbone interact. energy: -0.234 local terms energy: -79.732176 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -15.127 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -257.081156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.081156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.178841 (E_RNA) where: Base-Base interactions energy: -189.918 where: short stacking energy: -75.726 Base-Backbone interact. energy: 2.125 local terms energy: -69.386252 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -13.592 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: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -267.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.993316 (E_RNA) where: Base-Base interactions energy: -185.637 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.966 local terms energy: -81.390547 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -14.094 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -257.925389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.925389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.995476 (E_RNA) where: Base-Base interactions energy: -185.989 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.730 local terms energy: -71.276476 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -15.418 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: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -256.620100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.620100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.645696 (E_RNA) where: Base-Base interactions energy: -180.928 where: short stacking energy: -74.011 Base-Backbone interact. energy: 0.006 local terms energy: -75.724406 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -11.462 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -251.933345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.933345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.080799 (E_RNA) where: Base-Base interactions energy: -178.334 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.260 local terms energy: -73.487575 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -12.867 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -237.670349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.670349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.726687 (E_RNA) where: Base-Base interactions energy: -161.797 where: short stacking energy: -58.274 Base-Backbone interact. energy: -1.127 local terms energy: -74.802542 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -13.283 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -226.043927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.043927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.043927 (E_RNA) where: Base-Base interactions energy: -168.271 where: short stacking energy: -59.691 Base-Backbone interact. energy: 1.352 local terms energy: -59.125575 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -8.331 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -290.800690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.800690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.830239 (E_RNA) where: Base-Base interactions energy: -205.885 where: short stacking energy: -88.439 Base-Backbone interact. energy: -0.005 local terms energy: -84.939553 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -21.605 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -287.863545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.863545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.890965 (E_RNA) where: Base-Base interactions energy: -201.701 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.618 local terms energy: -85.571921 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.027 (S_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: 388 Temperature: 1.000000 Total energy: -274.690172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.690172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.784873 (E_RNA) where: Base-Base interactions energy: -198.574 where: short stacking energy: -76.144 Base-Backbone interact. energy: 0.201 local terms energy: -76.412554 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -11.820 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -267.116691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.116691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.262214 (E_RNA) where: Base-Base interactions energy: -191.781 where: short stacking energy: -74.697 Base-Backbone interact. energy: -0.245 local terms energy: -75.235849 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -14.343 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -265.694509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.694509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.903122 (E_RNA) where: Base-Base interactions energy: -183.815 where: short stacking energy: -68.526 Base-Backbone interact. energy: -0.209 local terms energy: -81.879566 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -16.085 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -256.330990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.330990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.368607 (E_RNA) where: Base-Base interactions energy: -178.811 where: short stacking energy: -62.847 Base-Backbone interact. energy: 0.417 local terms energy: -77.974430 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -14.667 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -250.862837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.862837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.894548 (E_RNA) where: Base-Base interactions energy: -177.682 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.354 local terms energy: -72.858380 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -13.889 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -250.458383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.458383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.538787 (E_RNA) where: Base-Base interactions energy: -179.183 where: short stacking energy: -72.497 Base-Backbone interact. energy: -0.178 local terms energy: -71.177721 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -6.013 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -14.207 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -232.127204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.127204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.198957 (E_RNA) where: Base-Base interactions energy: -172.683 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.889 local terms energy: -58.626653 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -8.218 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -236.128300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.128300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.167545 (E_RNA) where: Base-Base interactions energy: -165.120 where: short stacking energy: -62.253 Base-Backbone interact. energy: -0.758 local terms energy: -70.290122 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -11.204 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -286.243638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.243638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.446514 (E_RNA) where: Base-Base interactions energy: -204.816 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.016 local terms energy: -81.614397 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -19.632 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -292.052137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.052137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.054961 (E_RNA) where: Base-Base interactions energy: -209.912 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.298 local terms energy: -81.845280 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.003 (S_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: 389 Temperature: 1.000000 Total energy: -264.615254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.615254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.624522 (E_RNA) where: Base-Base interactions energy: -183.468 where: short stacking energy: -65.046 Base-Backbone interact. energy: -0.363 local terms energy: -80.793389 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.009 (S_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: 389 Temperature: 1.050000 Total energy: -274.990790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.990790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.070060 (E_RNA) where: Base-Base interactions energy: -196.592 where: short stacking energy: -85.879 Base-Backbone interact. energy: -0.386 local terms energy: -78.092270 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -16.883 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -269.291770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.291770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.307679 (E_RNA) where: Base-Base interactions energy: -197.863 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.450 local terms energy: -70.994838 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.016 (S_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: -249.998645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.998645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.083290 (E_RNA) where: Base-Base interactions energy: -177.366 where: short stacking energy: -67.723 Base-Backbone interact. energy: -0.499 local terms energy: -72.218852 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -13.779 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -243.578941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.578941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.652125 (E_RNA) where: Base-Base interactions energy: -168.664 where: short stacking energy: -60.927 Base-Backbone interact. energy: -1.121 local terms energy: -73.867763 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -10.556 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -247.031759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.031759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.229933 (E_RNA) where: Base-Base interactions energy: -178.789 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.215 local terms energy: -68.226503 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -8.744 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: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -239.956991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.956991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.096441 (E_RNA) where: Base-Base interactions energy: -167.679 where: short stacking energy: -63.273 Base-Backbone interact. energy: -0.943 local terms energy: -71.474722 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -10.650 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -241.399286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.399286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.458848 (E_RNA) where: Base-Base interactions energy: -175.852 where: short stacking energy: -75.012 Base-Backbone interact. energy: -0.119 local terms energy: -65.488349 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -12.523 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -276.520881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.520881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.791264 (E_RNA) where: Base-Base interactions energy: -193.407 where: short stacking energy: -81.398 Base-Backbone interact. energy: -1.439 local terms energy: -81.945165 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -13.869 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: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -280.217596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.217596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.302722 (E_RNA) where: Base-Base interactions energy: -195.096 where: short stacking energy: -83.861 Base-Backbone interact. energy: -0.119 local terms energy: -85.088538 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -16.865 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -260.791746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.791746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.864504 (E_RNA) where: Base-Base interactions energy: -186.089 where: short stacking energy: -76.114 Base-Backbone interact. energy: 0.781 local terms energy: -75.556387 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -10.877 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -267.955864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.955864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.992525 (E_RNA) where: Base-Base interactions energy: -190.526 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.311 local terms energy: -77.155091 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.037 (S_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: -257.498243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.498243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.514659 (E_RNA) where: Base-Base interactions energy: -182.435 where: short stacking energy: -71.714 Base-Backbone interact. energy: -0.564 local terms energy: -74.515140 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.016 (S_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: 390 Temperature: 1.150000 Total energy: -250.795817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.795817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.083047 (E_RNA) where: Base-Base interactions energy: -176.012 where: short stacking energy: -70.597 Base-Backbone interact. energy: 0.145 local terms energy: -75.215854 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -11.574 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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -237.497082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.497082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.528926 (E_RNA) where: Base-Base interactions energy: -171.430 where: short stacking energy: -62.282 Base-Backbone interact. energy: 0.622 local terms energy: -66.721519 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -11.541 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -229.285093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.285093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.794920 (E_RNA) where: Base-Base interactions energy: -169.946 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.466 local terms energy: -59.382911 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -9.945 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -239.610568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.610568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.652671 (E_RNA) where: Base-Base interactions energy: -168.227 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.580 local terms energy: -70.846536 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -9.483 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: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -234.823240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.823240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.844205 (E_RNA) where: Base-Base interactions energy: -165.255 where: short stacking energy: -64.430 Base-Backbone interact. energy: 1.038 local terms energy: -70.626731 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -10.276 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -293.877379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.877379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.944957 (E_RNA) where: Base-Base interactions energy: -207.878 where: short stacking energy: -85.190 Base-Backbone interact. energy: -0.289 local terms energy: -85.778180 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -15.585 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: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -286.390066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.390066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.436846 (E_RNA) where: Base-Base interactions energy: -205.831 where: short stacking energy: -91.822 Base-Backbone interact. energy: -0.272 local terms energy: -80.333897 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -20.231 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -260.553982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.553982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.600878 (E_RNA) where: Base-Base interactions energy: -186.221 where: short stacking energy: -69.726 Base-Backbone interact. energy: -1.084 local terms energy: -73.296020 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -11.606 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: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -271.721844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.721844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.844190 (E_RNA) where: Base-Base interactions energy: -184.812 where: short stacking energy: -74.027 Base-Backbone interact. energy: -0.008 local terms energy: -87.024577 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -14.810 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -273.827814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.827814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.982522 (E_RNA) where: Base-Base interactions energy: -186.480 where: short stacking energy: -77.575 Base-Backbone interact. energy: -0.271 local terms energy: -87.231029 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -20.373 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: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -256.725414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.725414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.752294 (E_RNA) where: Base-Base interactions energy: -186.122 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.973 local terms energy: -69.657017 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.027 (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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -253.427067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.427067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.574230 (E_RNA) where: Base-Base interactions energy: -183.318 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.406 local terms energy: -69.849902 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -9.379 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -237.911877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.911877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.180441 (E_RNA) where: Base-Base interactions energy: -172.847 where: short stacking energy: -66.084 Base-Backbone interact. energy: -0.223 local terms energy: -65.110490 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -12.271 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -234.277791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.277791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.576007 (E_RNA) where: Base-Base interactions energy: -172.150 where: short stacking energy: -66.305 Base-Backbone interact. energy: -0.725 local terms energy: -61.701203 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -8.594 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: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -251.043614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.043614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.108852 (E_RNA) where: Base-Base interactions energy: -186.189 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.210 local terms energy: -64.709508 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -11.371 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -292.107481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.107481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.175059 (E_RNA) where: Base-Base interactions energy: -206.700 where: short stacking energy: -87.522 Base-Backbone interact. energy: -0.322 local terms energy: -85.152144 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -15.893 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -283.112554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.112554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.123667 (E_RNA) where: Base-Base interactions energy: -195.892 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.269 local terms energy: -86.963063 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -21.471 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: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -279.406932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.406932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.452887 (E_RNA) where: Base-Base interactions energy: -200.506 where: short stacking energy: -83.510 Base-Backbone interact. energy: 0.208 local terms energy: -79.154877 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -15.977 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: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -259.971959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.971959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.971959 (E_RNA) where: Base-Base interactions energy: -188.739 where: short stacking energy: -76.216 Base-Backbone interact. energy: 0.615 local terms energy: -71.847454 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -10.039 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: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -271.612984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.612984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.649693 (E_RNA) where: Base-Base interactions energy: -192.823 where: short stacking energy: -73.673 Base-Backbone interact. energy: -1.172 local terms energy: -77.655027 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.037 (S_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: 392 Temperature: 1.150000 Total energy: -257.008291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.008291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.053264 (E_RNA) where: Base-Base interactions energy: -176.114 where: short stacking energy: -65.446 Base-Backbone interact. energy: -0.172 local terms energy: -80.766942 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -12.334 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -242.920088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.920088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.249641 (E_RNA) where: Base-Base interactions energy: -180.465 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.004 local terms energy: -62.780020 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -7.248 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: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -246.810597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.810597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.838464 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.270 local terms energy: -71.901411 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -10.840 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -241.769964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.769964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.790165 (E_RNA) where: Base-Base interactions energy: -168.401 where: short stacking energy: -62.462 Base-Backbone interact. energy: -0.084 local terms energy: -73.304736 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -10.899 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -228.724444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.724444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.906876 (E_RNA) where: Base-Base interactions energy: -166.845 where: short stacking energy: -69.297 Base-Backbone interact. energy: 2.519 local terms energy: -64.580425 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -11.310 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -292.047953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.047953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.056439 (E_RNA) where: Base-Base interactions energy: -204.884 where: short stacking energy: -82.618 Base-Backbone interact. energy: -0.325 local terms energy: -86.847386 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -20.722 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: 393 Temperature: 0.950000 Total energy: -284.654629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.654629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.925461 (E_RNA) where: Base-Base interactions energy: -200.554 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.416 local terms energy: -83.956289 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -17.801 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -264.332992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.332992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.418900 (E_RNA) where: Base-Base interactions energy: -188.230 where: short stacking energy: -75.636 Base-Backbone interact. energy: -0.240 local terms energy: -75.948717 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -13.309 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -265.121918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.121918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.290968 (E_RNA) where: Base-Base interactions energy: -192.661 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.508 local terms energy: -72.121327 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -13.039 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -256.043065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.043065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.062302 (E_RNA) where: Base-Base interactions energy: -183.885 where: short stacking energy: -67.212 Base-Backbone interact. energy: 0.947 local terms energy: -73.124433 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -13.041 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -246.443299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.443299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.515141 (E_RNA) where: Base-Base interactions energy: -185.839 where: short stacking energy: -71.256 Base-Backbone interact. energy: -0.661 local terms energy: -60.015453 where: bonds (distance) C4'-P energy: -5.744 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -11.916 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -252.023076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.023076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.178318 (E_RNA) where: Base-Base interactions energy: -178.401 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.202 local terms energy: -73.575119 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -10.276 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: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -251.217319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.217319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.362826 (E_RNA) where: Base-Base interactions energy: -182.187 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.132 local terms energy: -69.044152 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -16.799 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: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -251.087052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.087052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.468532 (E_RNA) where: Base-Base interactions energy: -179.121 where: short stacking energy: -67.136 Base-Backbone interact. energy: -0.427 local terms energy: -71.921027 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -17.103 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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -241.695443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.695443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.892866 (E_RNA) where: Base-Base interactions energy: -177.850 where: short stacking energy: -69.684 Base-Backbone interact. energy: 0.394 local terms energy: -64.436642 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -11.020 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -293.948988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.948988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.021978 (E_RNA) where: Base-Base interactions energy: -204.557 where: short stacking energy: -82.232 Base-Backbone interact. energy: -1.199 local terms energy: -88.266183 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -19.449 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: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -274.060608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.060608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.064536 (E_RNA) where: Base-Base interactions energy: -193.820 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.162 local terms energy: -80.082854 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -11.939 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -277.746277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.746277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.963413 (E_RNA) where: Base-Base interactions energy: -197.551 where: short stacking energy: -82.516 Base-Backbone interact. energy: -0.044 local terms energy: -80.367799 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -18.959 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -273.669275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.669275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.729331 (E_RNA) where: Base-Base interactions energy: -202.373 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.381 local terms energy: -70.975524 where: bonds (distance) C4'-P energy: -7.403 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -17.477 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -261.760471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.760471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.773423 (E_RNA) where: Base-Base interactions energy: -188.604 where: short stacking energy: -77.634 Base-Backbone interact. energy: -1.243 local terms energy: -71.927057 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -13.610 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: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -255.137911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.137911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.348422 (E_RNA) where: Base-Base interactions energy: -186.886 where: short stacking energy: -67.637 Base-Backbone interact. energy: 4.333 local terms energy: -72.794849 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -9.929 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -261.184319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.184319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.487923 (E_RNA) where: Base-Base interactions energy: -184.436 where: short stacking energy: -77.187 Base-Backbone interact. energy: -0.837 local terms energy: -76.215499 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -13.101 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -248.421268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.421268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.421268 (E_RNA) where: Base-Base interactions energy: -180.071 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.761 local terms energy: -67.588955 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -13.655 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -237.676700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.676700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.273233 (E_RNA) where: Base-Base interactions energy: -175.033 where: short stacking energy: -69.633 Base-Backbone interact. energy: -1.046 local terms energy: -62.194172 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -12.268 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: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -235.473594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.473594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.529977 (E_RNA) where: Base-Base interactions energy: -171.548 where: short stacking energy: -65.081 Base-Backbone interact. energy: 0.572 local terms energy: -64.553627 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -12.820 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -292.367431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.367431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.489072 (E_RNA) where: Base-Base interactions energy: -197.794 where: short stacking energy: -83.763 Base-Backbone interact. energy: -0.765 local terms energy: -93.930423 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -22.422 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: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -283.573598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.573598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.586168 (E_RNA) where: Base-Base interactions energy: -199.515 where: short stacking energy: -76.521 Base-Backbone interact. energy: -0.655 local terms energy: -83.416664 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -16.181 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -283.869279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.869279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.916107 (E_RNA) where: Base-Base interactions energy: -198.314 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.064 local terms energy: -85.538473 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -14.103 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -259.238752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.238752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.246196 (E_RNA) where: Base-Base interactions energy: -186.054 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.567 local terms energy: -72.625884 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -10.369 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -266.934880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.934880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.958665 (E_RNA) where: Base-Base interactions energy: -190.456 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.408 local terms energy: -76.094961 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -11.538 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -251.153990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.153990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.272082 (E_RNA) where: Base-Base interactions energy: -180.622 where: short stacking energy: -70.271 Base-Backbone interact. energy: 0.731 local terms energy: -71.380828 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -10.997 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: 395 Temperature: 1.200000 Total energy: -242.958492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.958492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.010696 (E_RNA) where: Base-Base interactions energy: -177.194 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.042 local terms energy: -65.775008 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -8.849 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: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -240.562508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.562508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.042427 (E_RNA) where: Base-Base interactions energy: -170.597 where: short stacking energy: -62.162 Base-Backbone interact. energy: -0.181 local terms energy: -70.264185 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -5.781 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -232.768608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.768608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.001749 (E_RNA) where: Base-Base interactions energy: -170.739 where: short stacking energy: -60.210 Base-Backbone interact. energy: -0.855 local terms energy: -61.408111 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -11.540 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -234.740396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.740396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.768888 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -65.281 Base-Backbone interact. energy: -0.616 local terms energy: -60.728322 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -5.685 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -8.224 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: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -289.146607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.146607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.204629 (E_RNA) where: Base-Base interactions energy: -206.662 where: short stacking energy: -83.545 Base-Backbone interact. energy: -1.045 local terms energy: -81.498077 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -17.715 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: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -277.169653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.169653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.294456 (E_RNA) where: Base-Base interactions energy: -193.878 where: short stacking energy: -82.819 Base-Backbone interact. energy: -0.878 local terms energy: -82.538055 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -20.059 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -274.993504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.993504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.087197 (E_RNA) where: Base-Base interactions energy: -191.787 where: short stacking energy: -82.246 Base-Backbone interact. energy: 0.806 local terms energy: -84.106621 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.094 (S_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: -254.059257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.059257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.092387 (E_RNA) where: Base-Base interactions energy: -181.798 where: short stacking energy: -70.130 Base-Backbone interact. energy: 0.831 local terms energy: -73.126244 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -9.667 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -276.404370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.404370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.673822 (E_RNA) where: Base-Base interactions energy: -194.743 where: short stacking energy: -75.816 Base-Backbone interact. energy: -0.509 local terms energy: -81.422643 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -19.496 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -263.799356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.799356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799356 (E_RNA) where: Base-Base interactions energy: -182.019 where: short stacking energy: -66.655 Base-Backbone interact. energy: -1.115 local terms energy: -80.666229 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -14.792 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -254.289303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.289303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.435916 (E_RNA) where: Base-Base interactions energy: -178.952 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.862 local terms energy: -74.621917 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -12.338 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: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -232.818918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.818918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.866600 (E_RNA) where: Base-Base interactions energy: -165.020 where: short stacking energy: -57.655 Base-Backbone interact. energy: -1.297 local terms energy: -66.549570 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -9.478 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -237.141311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.141311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.344299 (E_RNA) where: Base-Base interactions energy: -178.584 where: short stacking energy: -74.640 Base-Backbone interact. energy: 0.580 local terms energy: -59.340346 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -14.138 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -227.545804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.545804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.972576 (E_RNA) where: Base-Base interactions energy: -160.546 where: short stacking energy: -59.612 Base-Backbone interact. energy: -1.094 local terms energy: -66.332614 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -10.449 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: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -290.510237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.510237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.613130 (E_RNA) where: Base-Base interactions energy: -199.156 where: short stacking energy: -80.145 Base-Backbone interact. energy: -0.172 local terms energy: -91.285116 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.103 (S_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: 397 Temperature: 0.950000 Total energy: -284.762290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.762290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.785103 (E_RNA) where: Base-Base interactions energy: -196.321 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.670 local terms energy: -87.794093 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -18.687 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -281.924523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.072646 (E_RNA) where: Base-Base interactions energy: -194.416 where: short stacking energy: -81.766 Base-Backbone interact. energy: 0.971 local terms energy: -88.627767 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -21.840 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -269.695208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.695208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.710237 (E_RNA) where: Base-Base interactions energy: -191.393 where: short stacking energy: -75.211 Base-Backbone interact. energy: -0.325 local terms energy: -77.992675 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.015 (S_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: 397 Temperature: 1.100000 Total energy: -252.305957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.305957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.426149 (E_RNA) where: Base-Base interactions energy: -181.749 where: short stacking energy: -70.014 Base-Backbone interact. energy: -0.343 local terms energy: -70.334893 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -8.587 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -268.764239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.764239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.779988 (E_RNA) where: Base-Base interactions energy: -188.098 where: short stacking energy: -75.181 Base-Backbone interact. energy: -0.159 local terms energy: -80.523289 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.016 (S_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: 397 Temperature: 1.200000 Total energy: -250.405751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.405751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.652526 (E_RNA) where: Base-Base interactions energy: -170.908 where: short stacking energy: -67.830 Base-Backbone interact. energy: -1.132 local terms energy: -78.612397 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -14.508 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -248.984695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.984695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.086426 (E_RNA) where: Base-Base interactions energy: -176.665 where: short stacking energy: -71.160 Base-Backbone interact. energy: -0.038 local terms energy: -72.383294 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -10.719 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -229.740029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.740029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.878184 (E_RNA) where: Base-Base interactions energy: -167.752 where: short stacking energy: -55.525 Base-Backbone interact. energy: 3.499 local terms energy: -65.624266 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -6.303 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -234.462314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.462314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.477013 (E_RNA) where: Base-Base interactions energy: -169.294 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.866 local terms energy: -64.317213 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -281.838179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.838179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.904919 (E_RNA) where: Base-Base interactions energy: -207.595 where: short stacking energy: -84.556 Base-Backbone interact. energy: -0.302 local terms energy: -74.007786 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -17.943 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: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -286.134122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.134122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.172961 (E_RNA) where: Base-Base interactions energy: -199.597 where: short stacking energy: -83.631 Base-Backbone interact. energy: 0.179 local terms energy: -86.754929 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -15.796 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: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -270.066239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.066239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.066239 (E_RNA) where: Base-Base interactions energy: -189.832 where: short stacking energy: -71.479 Base-Backbone interact. energy: 0.367 local terms energy: -80.601959 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -9.784 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: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -267.373927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.373927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.413251 (E_RNA) where: Base-Base interactions energy: -194.669 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.165 local terms energy: -72.579727 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -16.958 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -261.473515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.473515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.844337 (E_RNA) where: Base-Base interactions energy: -190.787 where: short stacking energy: -76.165 Base-Backbone interact. energy: -0.821 local terms energy: -70.236310 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -10.916 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -258.253806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.253806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.413833 (E_RNA) where: Base-Base interactions energy: -184.531 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.692 local terms energy: -73.190530 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -10.498 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: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -231.188655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.188655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.295704 (E_RNA) where: Base-Base interactions energy: -161.599 where: short stacking energy: -56.326 Base-Backbone interact. energy: 1.418 local terms energy: -71.114652 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -7.864 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: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -255.306005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.306005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.469660 (E_RNA) where: Base-Base interactions energy: -189.385 where: short stacking energy: -83.959 Base-Backbone interact. energy: 0.689 local terms energy: -66.773130 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -8.350 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -17.598 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: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -227.042147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.042147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.070930 (E_RNA) where: Base-Base interactions energy: -168.502 where: short stacking energy: -60.670 Base-Backbone interact. energy: 1.612 local terms energy: -60.181059 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -4.468 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: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -222.025501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.025501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.709250 (E_RNA) where: Base-Base interactions energy: -158.869 where: short stacking energy: -58.750 Base-Backbone interact. energy: 0.917 local terms energy: -64.757868 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -7.001 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -294.615324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.615324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.936403 (E_RNA) where: Base-Base interactions energy: -211.994 where: short stacking energy: -87.704 Base-Backbone interact. energy: 0.360 local terms energy: -83.301515 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -20.499 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -293.129362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.129362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.156879 (E_RNA) where: Base-Base interactions energy: -205.233 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.786 local terms energy: -87.138220 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -14.119 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: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -278.753072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.753072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.792574 (E_RNA) where: Base-Base interactions energy: -197.079 where: short stacking energy: -73.613 Base-Backbone interact. energy: -0.096 local terms energy: -81.617208 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -13.646 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: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -265.736550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.736550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.738051 (E_RNA) where: Base-Base interactions energy: -195.643 where: short stacking energy: -81.471 Base-Backbone interact. energy: -1.091 local terms energy: -69.004615 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.002 (S_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: 399 Temperature: 1.100000 Total energy: -272.525667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.525667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.639874 (E_RNA) where: Base-Base interactions energy: -201.297 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.634 local terms energy: -70.708664 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -14.789 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: 399 Temperature: 1.150000 Total energy: -243.696505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.696505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.849225 (E_RNA) where: Base-Base interactions energy: -178.840 where: short stacking energy: -68.293 Base-Backbone interact. energy: -0.731 local terms energy: -64.277867 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -10.637 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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -238.129604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.129604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.223221 (E_RNA) where: Base-Base interactions energy: -175.471 where: short stacking energy: -67.950 Base-Backbone interact. energy: -0.398 local terms energy: -62.354308 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 0.094 (S_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: 399 Temperature: 1.250000 Total energy: -237.961915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.961915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.059554 (E_RNA) where: Base-Base interactions energy: -173.922 where: short stacking energy: -69.055 Base-Backbone interact. energy: 0.029 local terms energy: -64.166035 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -12.323 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -242.365623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.365623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.431131 (E_RNA) where: Base-Base interactions energy: -182.388 where: short stacking energy: -72.081 Base-Backbone interact. energy: 0.761 local terms energy: -60.803231 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -7.150 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -10.827 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -232.313720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.313720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.418082 (E_RNA) where: Base-Base interactions energy: -174.831 where: short stacking energy: -63.598 Base-Backbone interact. energy: -0.708 local terms energy: -56.878805 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -7.802 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -287.900993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.900993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.900993 (E_RNA) where: Base-Base interactions energy: -202.039 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.760 local terms energy: -85.102231 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -16.437 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -283.013543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.013543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.310297 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.168 local terms energy: -88.435615 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -13.208 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -278.369200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.369200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.408573 (E_RNA) where: Base-Base interactions energy: -198.470 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.075 local terms energy: -79.863556 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -14.013 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: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -270.806457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.806457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.826621 (E_RNA) where: Base-Base interactions energy: -187.881 where: short stacking energy: -71.502 Base-Backbone interact. energy: -0.411 local terms energy: -82.534611 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -17.324 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -269.493857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.493857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.523172 (E_RNA) where: Base-Base interactions energy: -195.520 where: short stacking energy: -73.782 Base-Backbone interact. energy: -0.565 local terms energy: -73.438561 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -12.978 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -251.992083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.992083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.015400 (E_RNA) where: Base-Base interactions energy: -179.879 where: short stacking energy: -70.778 Base-Backbone interact. energy: -0.282 local terms energy: -71.854550 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -10.399 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -245.466173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.466173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.710335 (E_RNA) where: Base-Base interactions energy: -174.900 where: short stacking energy: -64.687 Base-Backbone interact. energy: -2.060 local terms energy: -68.750207 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -13.187 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -241.474239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.474239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.505301 (E_RNA) where: Base-Base interactions energy: -179.320 where: short stacking energy: -70.257 Base-Backbone interact. energy: 0.701 local terms energy: -62.886018 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -8.275 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -256.162121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.162121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.374287 (E_RNA) where: Base-Base interactions energy: -185.605 where: short stacking energy: -71.316 Base-Backbone interact. energy: -0.061 local terms energy: -70.708630 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -20.046 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -234.310657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.310657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.423955 (E_RNA) where: Base-Base interactions energy: -170.783 where: short stacking energy: -67.244 Base-Backbone interact. energy: 2.773 local terms energy: -66.413036 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -7.980 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -288.574754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.574754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.606768 (E_RNA) where: Base-Base interactions energy: -197.096 where: short stacking energy: -81.143 Base-Backbone interact. energy: -0.310 local terms energy: -91.200760 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -18.751 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -280.099652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.099652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.105461 (E_RNA) where: Base-Base interactions energy: -200.468 where: short stacking energy: -75.971 Base-Backbone interact. energy: -0.440 local terms energy: -79.196890 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.006 (S_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: 401 Temperature: 1.000000 Total energy: -279.621010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.621010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.803186 (E_RNA) where: Base-Base interactions energy: -192.538 where: short stacking energy: -83.436 Base-Backbone interact. energy: -0.339 local terms energy: -86.926786 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -18.741 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -264.520648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.520648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.592425 (E_RNA) where: Base-Base interactions energy: -189.133 where: short stacking energy: -77.230 Base-Backbone interact. energy: 0.295 local terms energy: -75.753942 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -13.737 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -255.404689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.404689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.404816 (E_RNA) where: Base-Base interactions energy: -180.107 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.524 local terms energy: -74.773603 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -11.216 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -248.821781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.821781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.850740 (E_RNA) where: Base-Base interactions energy: -179.242 where: short stacking energy: -67.331 Base-Backbone interact. energy: -0.273 local terms energy: -69.336478 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -6.977 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -255.088483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.088483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.111386 (E_RNA) where: Base-Base interactions energy: -178.365 where: short stacking energy: -67.785 Base-Backbone interact. energy: -1.725 local terms energy: -75.021364 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -10.173 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -255.241498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.241498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.362168 (E_RNA) where: Base-Base interactions energy: -189.959 where: short stacking energy: -76.463 Base-Backbone interact. energy: -0.743 local terms energy: -64.659767 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -7.881 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -13.474 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: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -236.874941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.874941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.155532 (E_RNA) where: Base-Base interactions energy: -165.464 where: short stacking energy: -67.869 Base-Backbone interact. energy: -1.010 local terms energy: -70.682284 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -6.310 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -225.110259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.110259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.205963 (E_RNA) where: Base-Base interactions energy: -164.242 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.442 local terms energy: -60.521406 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -7.464 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -287.634650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.634650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.634650 (E_RNA) where: Base-Base interactions energy: -201.696 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.128 local terms energy: -85.810488 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -17.998 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -284.339638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.339638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.386854 (E_RNA) where: Base-Base interactions energy: -196.862 where: short stacking energy: -80.317 Base-Backbone interact. energy: -0.173 local terms energy: -87.351947 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -19.471 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -276.265636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.265636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.265636 (E_RNA) where: Base-Base interactions energy: -192.799 where: short stacking energy: -83.652 Base-Backbone interact. energy: -0.130 local terms energy: -83.336056 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -17.539 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -272.190348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.190348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.255453 (E_RNA) where: Base-Base interactions energy: -196.239 where: short stacking energy: -78.077 Base-Backbone interact. energy: -0.391 local terms energy: -75.625420 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -16.013 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -253.635173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.635173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.658815 (E_RNA) where: Base-Base interactions energy: -183.972 where: short stacking energy: -73.870 Base-Backbone interact. energy: -0.371 local terms energy: -69.315647 where: bonds (distance) C4'-P energy: -6.009 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -12.811 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -242.891470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.891470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.988936 (E_RNA) where: Base-Base interactions energy: -172.396 where: short stacking energy: -70.974 Base-Backbone interact. energy: 0.507 local terms energy: -71.100534 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -6.453 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: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -260.144059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.144059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.358080 (E_RNA) where: Base-Base interactions energy: -184.777 where: short stacking energy: -72.481 Base-Backbone interact. energy: -0.354 local terms energy: -75.227427 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -11.540 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -237.524663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.524663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614547 (E_RNA) where: Base-Base interactions energy: -174.542 where: short stacking energy: -66.818 Base-Backbone interact. energy: 0.066 local terms energy: -63.137932 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -10.231 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -229.185409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.185409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.202345 (E_RNA) where: Base-Base interactions energy: -162.563 where: short stacking energy: -61.238 Base-Backbone interact. energy: -0.730 local terms energy: -65.909571 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -8.176 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -227.241652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.241652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.246686 (E_RNA) where: Base-Base interactions energy: -166.572 where: short stacking energy: -61.761 Base-Backbone interact. energy: 1.700 local terms energy: -62.375261 where: bonds (distance) C4'-P energy: -9.402 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -6.765 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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -282.854113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.854113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.858913 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -78.539 Base-Backbone interact. energy: -0.457 local terms energy: -84.244806 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -13.042 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -278.274048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.274048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.341563 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -78.079 Base-Backbone interact. energy: -0.364 local terms energy: -86.169542 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -19.396 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -277.442395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.442395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.511390 (E_RNA) where: Base-Base interactions energy: -194.767 where: short stacking energy: -82.123 Base-Backbone interact. energy: -0.049 local terms energy: -82.695546 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -18.405 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: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -275.338248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.338248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.405825 (E_RNA) where: Base-Base interactions energy: -199.016 where: short stacking energy: -79.709 Base-Backbone interact. energy: -0.083 local terms energy: -76.306122 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -17.871 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -267.733386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.733386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.014475 (E_RNA) where: Base-Base interactions energy: -197.200 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.190 local terms energy: -70.624409 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -15.077 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -259.131621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.131621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.344634 (E_RNA) where: Base-Base interactions energy: -188.866 where: short stacking energy: -73.202 Base-Backbone interact. energy: -1.468 local terms energy: -69.010902 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -15.035 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -254.762377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.762377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.762377 (E_RNA) where: Base-Base interactions energy: -187.180 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.190 local terms energy: -67.392276 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -12.089 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: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -251.033916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.033916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.052298 (E_RNA) where: Base-Base interactions energy: -176.153 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.756 local terms energy: -74.144268 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -14.754 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -227.674381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.674381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.250689 (E_RNA) where: Base-Base interactions energy: -161.961 where: short stacking energy: -58.077 Base-Backbone interact. energy: 1.513 local terms energy: -67.802983 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -7.743 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: 403 Temperature: 1.350000 Total energy: -230.116524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.116524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.201582 (E_RNA) where: Base-Base interactions energy: -163.373 where: short stacking energy: -51.796 Base-Backbone interact. energy: 1.178 local terms energy: -68.006668 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -11.330 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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -285.205674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.205674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.205674 (E_RNA) where: Base-Base interactions energy: -203.486 where: short stacking energy: -79.636 Base-Backbone interact. energy: -0.563 local terms energy: -81.157107 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -11.119 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -285.211522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.211522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.565632 (E_RNA) where: Base-Base interactions energy: -204.229 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.200 local terms energy: -81.136626 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -18.945 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -287.870003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.880124 (E_RNA) where: Base-Base interactions energy: -199.319 where: short stacking energy: -86.182 Base-Backbone interact. energy: -0.489 local terms energy: -88.072328 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.010 (S_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: 404 Temperature: 1.050000 Total energy: -271.831738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.831738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.120182 (E_RNA) where: Base-Base interactions energy: -190.591 where: short stacking energy: -74.000 Base-Backbone interact. energy: -1.146 local terms energy: -80.383517 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -15.591 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -257.246482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.246482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.429554 (E_RNA) where: Base-Base interactions energy: -184.157 where: short stacking energy: -69.412 Base-Backbone interact. energy: -0.880 local terms energy: -72.393454 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -13.105 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -255.443468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.443468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.470785 (E_RNA) where: Base-Base interactions energy: -182.535 where: short stacking energy: -71.151 Base-Backbone interact. energy: -0.092 local terms energy: -72.844453 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.027 (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: 404 Temperature: 1.200000 Total energy: -250.867249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.867249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.232113 (E_RNA) where: Base-Base interactions energy: -179.400 where: short stacking energy: -71.076 Base-Backbone interact. energy: 0.634 local terms energy: -72.466811 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -12.624 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: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -234.890228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.890228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.093158 (E_RNA) where: Base-Base interactions energy: -169.144 where: short stacking energy: -66.136 Base-Backbone interact. energy: -0.159 local terms energy: -65.790946 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -12.424 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: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -233.705881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.705881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.926853 (E_RNA) where: Base-Base interactions energy: -169.172 where: short stacking energy: -64.981 Base-Backbone interact. energy: -0.387 local terms energy: -64.367975 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -10.436 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -237.822505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.822505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.858150 (E_RNA) where: Base-Base interactions energy: -171.854 where: short stacking energy: -67.344 Base-Backbone interact. energy: 0.157 local terms energy: -66.160641 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -11.205 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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -284.735164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.735164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.735164 (E_RNA) where: Base-Base interactions energy: -201.577 where: short stacking energy: -80.066 Base-Backbone interact. energy: -0.190 local terms energy: -82.968244 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -13.474 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -278.375829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.375829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.571272 (E_RNA) where: Base-Base interactions energy: -196.180 where: short stacking energy: -77.854 Base-Backbone interact. energy: -0.887 local terms energy: -81.503856 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -16.474 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -280.351788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.351788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.389708 (E_RNA) where: Base-Base interactions energy: -194.561 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.502 local terms energy: -85.326543 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -19.760 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -261.091261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.091261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.113583 (E_RNA) where: Base-Base interactions energy: -194.532 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.047 local terms energy: -66.534648 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: -18.830 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -263.711024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.711024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.754351 (E_RNA) where: Base-Base interactions energy: -186.695 where: short stacking energy: -76.489 Base-Backbone interact. energy: -0.408 local terms energy: -76.651394 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -14.109 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -243.332789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.332789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.494351 (E_RNA) where: Base-Base interactions energy: -172.159 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.495 local terms energy: -70.840588 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -9.268 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -254.154002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.154002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.202842 (E_RNA) where: Base-Base interactions energy: -187.282 where: short stacking energy: -74.066 Base-Backbone interact. energy: 0.671 local terms energy: -67.591290 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: 0.049 (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: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -232.460738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.460738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.998079 (E_RNA) where: Base-Base interactions energy: -162.570 where: short stacking energy: -60.434 Base-Backbone interact. energy: 2.092 local terms energy: -72.520201 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -10.716 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: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -229.471134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.471134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.936311 (E_RNA) where: Base-Base interactions energy: -164.177 where: short stacking energy: -61.324 Base-Backbone interact. energy: 1.809 local terms energy: -67.567724 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -7.559 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -226.620657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.620657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.763880 (E_RNA) where: Base-Base interactions energy: -167.153 where: short stacking energy: -61.028 Base-Backbone interact. energy: -1.022 local terms energy: -58.588291 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -4.941 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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -283.326520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.326520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.326520 (E_RNA) where: Base-Base interactions energy: -198.061 where: short stacking energy: -77.897 Base-Backbone interact. energy: -0.670 local terms energy: -84.595076 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -19.831 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: 406 Temperature: 0.950000 Total energy: -281.279724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.279724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.508843 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.736 local terms energy: -79.831475 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -15.795 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -274.678562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.678562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.908933 (E_RNA) where: Base-Base interactions energy: -195.865 where: short stacking energy: -78.526 Base-Backbone interact. energy: -0.903 local terms energy: -78.141577 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -18.154 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -274.879638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.879638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.194243 (E_RNA) where: Base-Base interactions energy: -194.752 where: short stacking energy: -75.011 Base-Backbone interact. energy: 0.065 local terms energy: -80.507406 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -18.407 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -245.347241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.347241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.382344 (E_RNA) where: Base-Base interactions energy: -175.739 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.762 local terms energy: -68.880763 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -12.413 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: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -254.145194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.145194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.146594 (E_RNA) where: Base-Base interactions energy: -173.751 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.902 local terms energy: -79.493130 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.001 (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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -254.048524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.048524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.139074 (E_RNA) where: Base-Base interactions energy: -179.170 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.592 local terms energy: -74.377940 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -13.941 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -243.274518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.274518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.447132 (E_RNA) where: Base-Base interactions energy: -182.104 where: short stacking energy: -74.340 Base-Backbone interact. energy: -0.355 local terms energy: -60.987989 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -11.512 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -233.600368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.600368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.621460 (E_RNA) where: Base-Base interactions energy: -174.544 where: short stacking energy: -62.770 Base-Backbone interact. energy: 0.090 local terms energy: -59.167465 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -7.272 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -228.703358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.703358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.786547 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -63.717 Base-Backbone interact. energy: 1.290 local terms energy: -60.847616 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -8.353 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -11.839 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -287.004008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.004008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.051017 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -82.518 Base-Backbone interact. energy: 0.906 local terms energy: -85.012384 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -17.246 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -287.209658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.209658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.520530 (E_RNA) where: Base-Base interactions energy: -199.572 where: short stacking energy: -78.901 Base-Backbone interact. energy: -0.558 local terms energy: -87.391252 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -20.134 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: 407 Temperature: 1.000000 Total energy: -284.078445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.078445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.148149 (E_RNA) where: Base-Base interactions energy: -197.630 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.093 local terms energy: -86.425380 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -14.545 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -258.113211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.113211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.173073 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -71.024 Base-Backbone interact. energy: -0.141 local terms energy: -72.563682 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -11.294 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -270.649963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.649963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.063170 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.965 local terms energy: -76.776899 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -12.582 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -269.590018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.590018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.710665 (E_RNA) where: Base-Base interactions energy: -201.611 where: short stacking energy: -75.820 Base-Backbone interact. energy: -1.407 local terms energy: -66.692426 where: bonds (distance) C4'-P energy: -9.261 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -18.203 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -252.811269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.811269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.959148 (E_RNA) where: Base-Base interactions energy: -184.711 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.750 local terms energy: -67.497721 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -10.121 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: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -236.981534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.981534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.112685 (E_RNA) where: Base-Base interactions energy: -177.199 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.177 local terms energy: -59.737501 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -10.447 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -244.676266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.676266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.763018 (E_RNA) where: Base-Base interactions energy: -182.335 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.370 local terms energy: -62.058832 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -11.400 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -230.620167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.620167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.792852 (E_RNA) where: Base-Base interactions energy: -168.275 where: short stacking energy: -61.408 Base-Backbone interact. energy: 0.045 local terms energy: -62.562474 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -8.484 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -297.220920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.220920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.290003 (E_RNA) where: Base-Base interactions energy: -206.324 where: short stacking energy: -85.114 Base-Backbone interact. energy: -0.182 local terms energy: -90.784100 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -18.613 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -280.104476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.104476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.192778 (E_RNA) where: Base-Base interactions energy: -196.427 where: short stacking energy: -81.142 Base-Backbone interact. energy: -0.069 local terms energy: -83.697540 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -17.102 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -266.256131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.256131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.277712 (E_RNA) where: Base-Base interactions energy: -185.568 where: short stacking energy: -74.005 Base-Backbone interact. energy: -0.028 local terms energy: -80.681432 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -16.723 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: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -260.675065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.675065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.709640 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -76.554 Base-Backbone interact. energy: 0.583 local terms energy: -78.988635 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -11.540 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -255.048888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.048888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.075368 (E_RNA) where: Base-Base interactions energy: -176.087 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.157 local terms energy: -78.831405 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -11.651 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: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -251.183869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.183869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.646432 (E_RNA) where: Base-Base interactions energy: -182.702 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.797 local terms energy: -68.147554 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -11.663 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -238.030620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.030620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.099023 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -69.338 Base-Backbone interact. energy: -0.547 local terms energy: -58.983210 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -2.722 tors. eta vs tors. theta energy: -11.655 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -262.574244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.574244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.617957 (E_RNA) where: Base-Base interactions energy: -187.259 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.371 local terms energy: -74.988579 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.044 (S_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: 408 Temperature: 1.300000 Total energy: -238.495311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.495311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.023462 (E_RNA) where: Base-Base interactions energy: -173.696 where: short stacking energy: -69.186 Base-Backbone interact. energy: -0.014 local terms energy: -65.313809 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -12.138 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: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -222.214150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.214150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.539347 (E_RNA) where: Base-Base interactions energy: -154.781 where: short stacking energy: -56.774 Base-Backbone interact. energy: -1.091 local terms energy: -66.667752 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -7.647 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -289.862900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.862900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.983232 (E_RNA) where: Base-Base interactions energy: -204.819 where: short stacking energy: -83.762 Base-Backbone interact. energy: -0.330 local terms energy: -84.834239 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -17.546 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: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -280.624517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.624517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.624517 (E_RNA) where: Base-Base interactions energy: -195.733 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.194 local terms energy: -84.697480 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -19.244 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -285.720801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.720801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.736329 (E_RNA) where: Base-Base interactions energy: -197.066 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.875 local terms energy: -87.795046 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.016 (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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -270.999491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.999491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.013454 (E_RNA) where: Base-Base interactions energy: -193.353 where: short stacking energy: -78.049 Base-Backbone interact. energy: -1.353 local terms energy: -76.306712 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.014 (S_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: 409 Temperature: 1.100000 Total energy: -263.726078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.726078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.747959 (E_RNA) where: Base-Base interactions energy: -184.994 where: short stacking energy: -71.524 Base-Backbone interact. energy: -0.284 local terms energy: -78.470137 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -16.337 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -253.436591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.436591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.540159 (E_RNA) where: Base-Base interactions energy: -178.683 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.307 local terms energy: -74.549952 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -11.808 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -242.637007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.637007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.682734 (E_RNA) where: Base-Base interactions energy: -177.027 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.263 local terms energy: -65.393621 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -8.881 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -13.673 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -250.303588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.303588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539879 (E_RNA) where: Base-Base interactions energy: -170.346 where: short stacking energy: -61.584 Base-Backbone interact. energy: -0.041 local terms energy: -80.153677 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -16.735 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: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -238.267944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.267944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.380641 (E_RNA) where: Base-Base interactions energy: -177.061 where: short stacking energy: -63.164 Base-Backbone interact. energy: 1.734 local terms energy: -63.053488 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -10.250 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -230.941329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.941329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.036740 (E_RNA) where: Base-Base interactions energy: -166.756 where: short stacking energy: -68.059 Base-Backbone interact. energy: -1.129 local terms energy: -63.151229 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -10.940 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -290.445572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.445572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.445572 (E_RNA) where: Base-Base interactions energy: -205.774 where: short stacking energy: -83.325 Base-Backbone interact. energy: 1.068 local terms energy: -85.739922 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -16.351 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -281.418341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.418341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.505578 (E_RNA) where: Base-Base interactions energy: -197.665 where: short stacking energy: -86.973 Base-Backbone interact. energy: -0.289 local terms energy: -83.551617 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -20.518 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -273.698516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.698516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.796469 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -78.837 Base-Backbone interact. energy: -0.213 local terms energy: -77.449890 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -12.848 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -276.798578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.798578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.924784 (E_RNA) where: Base-Base interactions energy: -198.202 where: short stacking energy: -76.940 Base-Backbone interact. energy: -0.780 local terms energy: -77.942534 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -16.402 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -259.767659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.767659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.804687 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.466 local terms energy: -70.876433 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -11.956 Dist. restrs. and SS energy: 0.037 (S_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: 410 Temperature: 1.150000 Total energy: -264.842878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.842878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.886420 (E_RNA) where: Base-Base interactions energy: -187.100 where: short stacking energy: -71.122 Base-Backbone interact. energy: -1.015 local terms energy: -76.771595 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.044 (S_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: 410 Temperature: 1.200000 Total energy: -254.434176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.434176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.455667 (E_RNA) where: Base-Base interactions energy: -181.382 where: short stacking energy: -62.081 Base-Backbone interact. energy: -0.617 local terms energy: -72.456385 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -7.273 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -238.389224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.389224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.654513 (E_RNA) where: Base-Base interactions energy: -168.558 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.781 local terms energy: -69.314908 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -8.222 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -245.606029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.606029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.645000 (E_RNA) where: Base-Base interactions energy: -182.252 where: short stacking energy: -65.893 Base-Backbone interact. energy: 3.386 local terms energy: -66.778760 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -13.252 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: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -228.577308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.577308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.640192 (E_RNA) where: Base-Base interactions energy: -166.512 where: short stacking energy: -65.748 Base-Backbone interact. energy: -0.532 local terms energy: -61.596257 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -8.711 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -295.414399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.414399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.485946 (E_RNA) where: Base-Base interactions energy: -211.735 where: short stacking energy: -88.560 Base-Backbone interact. energy: 0.612 local terms energy: -84.363236 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -17.159 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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -276.908795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.908795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.908795 (E_RNA) where: Base-Base interactions energy: -192.260 where: short stacking energy: -77.454 Base-Backbone interact. energy: -0.068 local terms energy: -84.581363 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -17.764 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -274.609873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.609873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.663458 (E_RNA) where: Base-Base interactions energy: -195.382 where: short stacking energy: -76.046 Base-Backbone interact. energy: -0.913 local terms energy: -78.367982 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -12.543 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: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -270.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.263435 (E_RNA) where: Base-Base interactions energy: -187.795 where: short stacking energy: -80.978 Base-Backbone interact. energy: -0.104 local terms energy: -82.363800 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -20.279 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -268.577346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.577346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.669449 (E_RNA) where: Base-Base interactions energy: -196.772 where: short stacking energy: -83.616 Base-Backbone interact. energy: -0.678 local terms energy: -71.219511 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.664 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: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -259.791820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.791820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.076599 (E_RNA) where: Base-Base interactions energy: -182.789 where: short stacking energy: -74.490 Base-Backbone interact. energy: -1.029 local terms energy: -76.259187 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -11.991 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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -259.996351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.996351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.193901 (E_RNA) where: Base-Base interactions energy: -186.912 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.158 local terms energy: -73.123020 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -20.023 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -233.746109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.746109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.908448 (E_RNA) where: Base-Base interactions energy: -172.381 where: short stacking energy: -62.643 Base-Backbone interact. energy: -0.409 local terms energy: -61.117879 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -8.985 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -229.608603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.608603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.045986 (E_RNA) where: Base-Base interactions energy: -169.007 where: short stacking energy: -59.160 Base-Backbone interact. energy: 0.689 local terms energy: -61.728046 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -10.761 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -194.509081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.509081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.988425 (E_RNA) where: Base-Base interactions energy: -133.412 where: short stacking energy: -51.595 Base-Backbone interact. energy: -0.348 local terms energy: -63.227666 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -9.539 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -291.902254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.902254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.921509 (E_RNA) where: Base-Base interactions energy: -207.231 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.478 local terms energy: -84.212229 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -20.957 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -277.122050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.122050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.200262 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.690 local terms energy: -83.354573 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -16.100 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -283.180790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.180790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.287650 (E_RNA) where: Base-Base interactions energy: -199.659 where: short stacking energy: -85.040 Base-Backbone interact. energy: -0.039 local terms energy: -83.590143 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -19.016 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -267.996703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.996703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.170767 (E_RNA) where: Base-Base interactions energy: -190.557 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.007 local terms energy: -77.606809 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -20.735 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: 412 Temperature: 1.100000 Total energy: -267.267276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.267276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.437952 (E_RNA) where: Base-Base interactions energy: -190.922 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.703 local terms energy: -75.813057 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -17.541 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -251.142175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.142175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.142175 (E_RNA) where: Base-Base interactions energy: -179.788 where: short stacking energy: -72.521 Base-Backbone interact. energy: -0.078 local terms energy: -71.276303 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -12.787 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -248.327853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.327853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.361754 (E_RNA) where: Base-Base interactions energy: -177.796 where: short stacking energy: -71.977 Base-Backbone interact. energy: 0.812 local terms energy: -71.377917 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -15.274 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -239.649047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.649047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.726069 (E_RNA) where: Base-Base interactions energy: -178.945 where: short stacking energy: -66.037 Base-Backbone interact. energy: -0.736 local terms energy: -60.044749 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -7.322 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: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -225.892138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.892138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.936262 (E_RNA) where: Base-Base interactions energy: -162.003 where: short stacking energy: -57.462 Base-Backbone interact. energy: -0.864 local terms energy: -63.068730 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 0.044 (S_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: 412 Temperature: 1.350000 Total energy: -208.409340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.409340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.984395 (E_RNA) where: Base-Base interactions energy: -139.615 where: short stacking energy: -60.903 Base-Backbone interact. energy: -0.889 local terms energy: -72.480576 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 4.575 (S_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: 413 Temperature: 0.900000 Total energy: -297.044040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.044040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.104852 (E_RNA) where: Base-Base interactions energy: -215.427 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.430 local terms energy: -81.247544 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -19.203 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -276.968363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.968363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.024547 (E_RNA) where: Base-Base interactions energy: -197.495 where: short stacking energy: -81.142 Base-Backbone interact. energy: 0.083 local terms energy: -79.612705 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -15.596 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -277.202865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.202865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.210695 (E_RNA) where: Base-Base interactions energy: -201.376 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.120 local terms energy: -75.715101 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -16.223 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -262.911440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.911440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.055322 (E_RNA) where: Base-Base interactions energy: -185.937 where: short stacking energy: -74.547 Base-Backbone interact. energy: 0.215 local terms energy: -77.333449 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -12.880 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -266.316324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.316324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.411504 (E_RNA) where: Base-Base interactions energy: -184.558 where: short stacking energy: -75.990 Base-Backbone interact. energy: -0.929 local terms energy: -80.924194 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -14.843 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -258.473352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.473352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.525409 (E_RNA) where: Base-Base interactions energy: -181.244 where: short stacking energy: -75.287 Base-Backbone interact. energy: -1.388 local terms energy: -75.893193 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -14.002 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -249.043410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.043410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.146808 (E_RNA) where: Base-Base interactions energy: -178.835 where: short stacking energy: -74.555 Base-Backbone interact. energy: -0.312 local terms energy: -69.999989 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.103 (S_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: 413 Temperature: 1.250000 Total energy: -233.006320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.006320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.089894 (E_RNA) where: Base-Base interactions energy: -174.647 where: short stacking energy: -61.425 Base-Backbone interact. energy: 0.120 local terms energy: -58.562413 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -7.482 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: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -238.981552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.981552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.256382 (E_RNA) where: Base-Base interactions energy: -176.943 where: short stacking energy: -67.106 Base-Backbone interact. energy: -0.218 local terms energy: -62.095865 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -7.792 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: 413 Temperature: 1.350000 Total energy: -178.671681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.671681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.118584 (E_RNA) where: Base-Base interactions energy: -117.524 where: short stacking energy: -48.266 Base-Backbone interact. energy: -0.076 local terms energy: -63.518270 where: bonds (distance) C4'-P energy: -6.721 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 2.447 (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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -289.382444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.382444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.460445 (E_RNA) where: Base-Base interactions energy: -202.496 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.037 local terms energy: -86.927455 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -18.917 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: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -285.689328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.689328 (E_RNA) where: Base-Base interactions energy: -209.261 where: short stacking energy: -82.130 Base-Backbone interact. energy: -0.072 local terms energy: -76.356525 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -18.181 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -279.850498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.850498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.887782 (E_RNA) where: Base-Base interactions energy: -193.810 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.773 local terms energy: -85.304590 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.037 (S_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: 414 Temperature: 1.050000 Total energy: -259.609053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.609053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.631902 (E_RNA) where: Base-Base interactions energy: -188.764 where: short stacking energy: -67.651 Base-Backbone interact. energy: -0.174 local terms energy: -70.693109 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -13.639 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -266.482535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.482535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.499027 (E_RNA) where: Base-Base interactions energy: -187.647 where: short stacking energy: -73.028 Base-Backbone interact. energy: -1.160 local terms energy: -77.692104 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.016 (S_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: 414 Temperature: 1.150000 Total energy: -262.496701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.496701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.562641 (E_RNA) where: Base-Base interactions energy: -188.434 where: short stacking energy: -74.526 Base-Backbone interact. energy: -0.122 local terms energy: -74.006990 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -15.666 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: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -241.936527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.936527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.398111 (E_RNA) where: Base-Base interactions energy: -175.735 where: short stacking energy: -66.340 Base-Backbone interact. energy: 1.018 local terms energy: -67.681358 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -11.126 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -241.409307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.409307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.409307 (E_RNA) where: Base-Base interactions energy: -177.092 where: short stacking energy: -66.860 Base-Backbone interact. energy: 2.166 local terms energy: -66.483794 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -11.523 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: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -228.141416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.141416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.488073 (E_RNA) where: Base-Base interactions energy: -164.350 where: short stacking energy: -60.814 Base-Backbone interact. energy: -0.676 local terms energy: -63.461341 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -7.092 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -223.664064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.664064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.748501 (E_RNA) where: Base-Base interactions energy: -171.660 where: short stacking energy: -65.698 Base-Backbone interact. energy: 2.319 local terms energy: -54.407511 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -10.698 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: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -285.729791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.729791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.729791 (E_RNA) where: Base-Base interactions energy: -206.379 where: short stacking energy: -80.311 Base-Backbone interact. energy: -0.321 local terms energy: -79.029803 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -17.114 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -292.274971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.274971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.421760 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.951 local terms energy: -83.970438 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -17.900 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -279.764000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.764000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.826372 (E_RNA) where: Base-Base interactions energy: -198.480 where: short stacking energy: -80.837 Base-Backbone interact. energy: 1.296 local terms energy: -82.642515 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -14.425 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -265.681596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.681596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.683376 (E_RNA) where: Base-Base interactions energy: -188.352 where: short stacking energy: -72.554 Base-Backbone interact. energy: -1.378 local terms energy: -75.953326 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.002 (S_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: -265.644146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.644146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.726672 (E_RNA) where: Base-Base interactions energy: -188.731 where: short stacking energy: -74.637 Base-Backbone interact. energy: -0.997 local terms energy: -75.998096 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -14.727 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: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -250.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.080704 (E_RNA) where: Base-Base interactions energy: -176.527 where: short stacking energy: -73.761 Base-Backbone interact. energy: -0.675 local terms energy: -73.878537 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -13.253 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -253.664659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.664659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.819813 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -78.255 Base-Backbone interact. energy: 0.487 local terms energy: -61.150164 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -4.842 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -15.426 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -253.488055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.488055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.521355 (E_RNA) where: Base-Base interactions energy: -188.697 where: short stacking energy: -74.352 Base-Backbone interact. energy: 0.248 local terms energy: -65.071948 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -14.050 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -232.633623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.633623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.920172 (E_RNA) where: Base-Base interactions energy: -167.789 where: short stacking energy: -65.901 Base-Backbone interact. energy: -1.227 local terms energy: -63.904062 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -6.628 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -231.727919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.727919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.768432 (E_RNA) where: Base-Base interactions energy: -166.985 where: short stacking energy: -62.868 Base-Backbone interact. energy: -0.867 local terms energy: -63.915973 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.041 (S_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: 416 Temperature: 0.900000 Total energy: -289.211819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.211819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.266042 (E_RNA) where: Base-Base interactions energy: -206.007 where: short stacking energy: -84.306 Base-Backbone interact. energy: -0.571 local terms energy: -82.688723 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -15.092 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -284.603640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.603640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.628430 (E_RNA) where: Base-Base interactions energy: -198.371 where: short stacking energy: -78.070 Base-Backbone interact. energy: -0.083 local terms energy: -86.174342 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 0.025 (S_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: 416 Temperature: 1.000000 Total energy: -269.496314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.496314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.523628 (E_RNA) where: Base-Base interactions energy: -183.237 where: short stacking energy: -73.683 Base-Backbone interact. energy: -1.540 local terms energy: -84.747063 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.027 (S_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: 416 Temperature: 1.050000 Total energy: -262.879858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.879858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.105538 (E_RNA) where: Base-Base interactions energy: -185.242 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.334 local terms energy: -77.529236 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -14.384 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -254.344790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.344790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.431373 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -67.587 Base-Backbone interact. energy: -0.537 local terms energy: -73.044053 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -8.389 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -267.959382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.959382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.038715 (E_RNA) where: Base-Base interactions energy: -187.498 where: short stacking energy: -78.406 Base-Backbone interact. energy: -0.883 local terms energy: -79.657166 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -20.674 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -272.671319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.671319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.743248 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -79.305 Base-Backbone interact. energy: -0.073 local terms energy: -79.062658 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -17.135 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -250.981937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.981937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.020400 (E_RNA) where: Base-Base interactions energy: -184.085 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.407 local terms energy: -66.527607 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -6.401 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -11.277 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -244.209665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.209665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.339371 (E_RNA) where: Base-Base interactions energy: -175.214 where: short stacking energy: -68.411 Base-Backbone interact. energy: -0.692 local terms energy: -68.434110 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -11.843 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -239.529010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.529010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.531839 (E_RNA) where: Base-Base interactions energy: -180.685 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.473 local terms energy: -58.374257 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.003 (S_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: 417 Temperature: 0.900000 Total energy: -288.101127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.101127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.142436 (E_RNA) where: Base-Base interactions energy: -201.709 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.365 local terms energy: -86.068480 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.041 (S_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: 417 Temperature: 0.950000 Total energy: -286.476155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.476155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.503297 (E_RNA) where: Base-Base interactions energy: -201.073 where: short stacking energy: -80.022 Base-Backbone interact. energy: -0.553 local terms energy: -84.878158 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.027 (S_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: 417 Temperature: 1.000000 Total energy: -286.185062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.185062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.342583 (E_RNA) where: Base-Base interactions energy: -205.038 where: short stacking energy: -87.747 Base-Backbone interact. energy: -0.805 local terms energy: -80.499522 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -19.354 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -264.937381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.937381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.937381 (E_RNA) where: Base-Base interactions energy: -188.319 where: short stacking energy: -75.989 Base-Backbone interact. energy: -1.247 local terms energy: -75.371419 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -11.556 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -258.487746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.487746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.674098 (E_RNA) where: Base-Base interactions energy: -177.164 where: short stacking energy: -70.727 Base-Backbone interact. energy: -0.022 local terms energy: -81.488358 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -14.394 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -256.475727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.475727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.487181 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -74.867 Base-Backbone interact. energy: -0.515 local terms energy: -76.984691 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -16.989 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -250.303485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.303485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.522506 (E_RNA) where: Base-Base interactions energy: -173.027 where: short stacking energy: -68.444 Base-Backbone interact. energy: 0.146 local terms energy: -77.641310 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -9.937 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -250.965806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.965806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.402688 (E_RNA) where: Base-Base interactions energy: -171.159 where: short stacking energy: -75.920 Base-Backbone interact. energy: -0.666 local terms energy: -79.578301 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -15.661 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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -222.481387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.481387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.685228 (E_RNA) where: Base-Base interactions energy: -156.510 where: short stacking energy: -57.415 Base-Backbone interact. energy: -2.317 local terms energy: -63.857869 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -7.790 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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -239.478643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.478643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.803367 (E_RNA) where: Base-Base interactions energy: -170.329 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.734 local terms energy: -68.740337 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -9.887 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -291.960041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.960041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.026894 (E_RNA) where: Base-Base interactions energy: -204.669 where: short stacking energy: -87.500 Base-Backbone interact. energy: 2.773 local terms energy: -90.130872 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -20.708 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: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -285.558894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.558894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.558894 (E_RNA) where: Base-Base interactions energy: -198.378 where: short stacking energy: -78.614 Base-Backbone interact. energy: -0.391 local terms energy: -86.789898 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -18.595 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -265.310897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.310897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.403051 (E_RNA) where: Base-Base interactions energy: -197.056 where: short stacking energy: -80.110 Base-Backbone interact. energy: 1.195 local terms energy: -69.541956 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -10.708 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -256.288144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.288144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.329809 (E_RNA) where: Base-Base interactions energy: -178.450 where: short stacking energy: -65.595 Base-Backbone interact. energy: 2.264 local terms energy: -80.143647 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -15.660 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -268.458763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.458763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.485855 (E_RNA) where: Base-Base interactions energy: -187.894 where: short stacking energy: -76.532 Base-Backbone interact. energy: -0.809 local terms energy: -79.783204 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.027 (S_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: 418 Temperature: 1.150000 Total energy: -256.176402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.176402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.176402 (E_RNA) where: Base-Base interactions energy: -182.660 where: short stacking energy: -74.252 Base-Backbone interact. energy: 0.604 local terms energy: -74.120235 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -15.175 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: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -247.647180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.647180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.647180 (E_RNA) where: Base-Base interactions energy: -188.965 where: short stacking energy: -80.566 Base-Backbone interact. energy: 0.501 local terms energy: -59.182573 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: 2.665 tors. eta vs tors. theta energy: -16.501 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -248.713400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.713400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.767562 (E_RNA) where: Base-Base interactions energy: -175.600 where: short stacking energy: -66.569 Base-Backbone interact. energy: -0.446 local terms energy: -72.721231 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -14.460 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -228.302960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.302960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.302960 (E_RNA) where: Base-Base interactions energy: -176.414 where: short stacking energy: -61.660 Base-Backbone interact. energy: -0.363 local terms energy: -51.526223 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -7.205 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -232.785476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.785476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.930498 (E_RNA) where: Base-Base interactions energy: -173.674 where: short stacking energy: -61.751 Base-Backbone interact. energy: 5.485 local terms energy: -64.741776 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -9.945 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: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -284.884369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.884369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.072320 (E_RNA) where: Base-Base interactions energy: -200.189 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.765 local terms energy: -84.117926 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -17.554 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: 419 Temperature: 0.950000 Total energy: -281.982046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.982046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.992166 (E_RNA) where: Base-Base interactions energy: -196.000 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.163 local terms energy: -85.828864 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.010 (S_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: 419 Temperature: 1.000000 Total energy: -269.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.189204 (E_RNA) where: Base-Base interactions energy: -193.180 where: short stacking energy: -77.769 Base-Backbone interact. energy: -1.160 local terms energy: -74.848539 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -13.651 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -265.791746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.791746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.834227 (E_RNA) where: Base-Base interactions energy: -183.849 where: short stacking energy: -76.432 Base-Backbone interact. energy: 5.573 local terms energy: -87.558435 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -17.029 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -268.998455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.998455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.091856 (E_RNA) where: Base-Base interactions energy: -198.031 where: short stacking energy: -78.320 Base-Backbone interact. energy: -0.162 local terms energy: -70.898283 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -12.769 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -266.301546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.301546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.473070 (E_RNA) where: Base-Base interactions energy: -194.677 where: short stacking energy: -82.217 Base-Backbone interact. energy: -0.012 local terms energy: -71.783702 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -18.803 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -250.616354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.616354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.747708 (E_RNA) where: Base-Base interactions energy: -173.666 where: short stacking energy: -63.184 Base-Backbone interact. energy: 0.233 local terms energy: -77.314507 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -11.871 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: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -248.183248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.183248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.298161 (E_RNA) where: Base-Base interactions energy: -173.523 where: short stacking energy: -72.534 Base-Backbone interact. energy: -0.864 local terms energy: -73.910946 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -15.058 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -247.326109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.326109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.498733 (E_RNA) where: Base-Base interactions energy: -172.091 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.794 local terms energy: -74.613554 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -13.900 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: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -242.222944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.222944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.595750 (E_RNA) where: Base-Base interactions energy: -172.052 where: short stacking energy: -68.332 Base-Backbone interact. energy: -0.372 local terms energy: -70.171605 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -8.899 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -297.736628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.736628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.750263 (E_RNA) where: Base-Base interactions energy: -211.766 where: short stacking energy: -81.152 Base-Backbone interact. energy: -0.770 local terms energy: -85.213668 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.014 (S_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: 420 Temperature: 0.950000 Total energy: -284.703667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.703667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.703667 (E_RNA) where: Base-Base interactions energy: -204.885 where: short stacking energy: -79.983 Base-Backbone interact. energy: -0.713 local terms energy: -79.105347 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -22.356 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: 420 Temperature: 1.000000 Total energy: -279.015148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.015148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.062603 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -80.730 Base-Backbone interact. energy: 0.577 local terms energy: -77.568571 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -17.816 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -251.509899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.509899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.641025 (E_RNA) where: Base-Base interactions energy: -182.500 where: short stacking energy: -72.387 Base-Backbone interact. energy: 1.033 local terms energy: -70.173675 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -15.808 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -263.446094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.446094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.583227 (E_RNA) where: Base-Base interactions energy: -191.721 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.436 local terms energy: -71.426830 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -13.925 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: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -260.370277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.370277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.731900 (E_RNA) where: Base-Base interactions energy: -179.627 where: short stacking energy: -73.220 Base-Backbone interact. energy: -0.031 local terms energy: -81.074398 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -13.403 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -260.260779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.260779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.610686 (E_RNA) where: Base-Base interactions energy: -182.796 where: short stacking energy: -76.085 Base-Backbone interact. energy: -0.446 local terms energy: -77.368836 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -18.131 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -229.256691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.256691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.523833 (E_RNA) where: Base-Base interactions energy: -169.223 where: short stacking energy: -63.635 Base-Backbone interact. energy: -0.056 local terms energy: -60.244599 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -8.295 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -224.889614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.889614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.102333 (E_RNA) where: Base-Base interactions energy: -164.254 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.358 local terms energy: -60.490343 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -6.444 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -240.642706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.642706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.759991 (E_RNA) where: Base-Base interactions energy: -172.907 where: short stacking energy: -59.348 Base-Backbone interact. energy: -0.985 local terms energy: -66.867729 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -13.794 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -290.115221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.115221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.133495 (E_RNA) where: Base-Base interactions energy: -207.787 where: short stacking energy: -87.282 Base-Backbone interact. energy: -0.171 local terms energy: -82.175765 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -16.137 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: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -284.336435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.336435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.382660 (E_RNA) where: Base-Base interactions energy: -199.743 where: short stacking energy: -75.897 Base-Backbone interact. energy: 0.028 local terms energy: -84.667314 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -18.239 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: 421 Temperature: 1.000000 Total energy: -278.544586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.544586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.656487 (E_RNA) where: Base-Base interactions energy: -194.829 where: short stacking energy: -78.523 Base-Backbone interact. energy: -1.094 local terms energy: -82.733084 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -15.887 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -280.159819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.159819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.244828 (E_RNA) where: Base-Base interactions energy: -200.019 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.333 local terms energy: -79.892846 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -18.708 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -256.860903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.981397 (E_RNA) where: Base-Base interactions energy: -179.833 where: short stacking energy: -74.039 Base-Backbone interact. energy: -1.743 local terms energy: -75.405651 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -12.028 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -264.314398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.314398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.392575 (E_RNA) where: Base-Base interactions energy: -189.361 where: short stacking energy: -75.442 Base-Backbone interact. energy: -0.235 local terms energy: -74.796435 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -16.208 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -249.045180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.045180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.127031 (E_RNA) where: Base-Base interactions energy: -186.377 where: short stacking energy: -69.767 Base-Backbone interact. energy: -0.707 local terms energy: -62.042634 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -10.931 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -238.083274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.083274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.438892 (E_RNA) where: Base-Base interactions energy: -180.578 where: short stacking energy: -66.231 Base-Backbone interact. energy: -0.506 local terms energy: -57.354844 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -6.677 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -232.375365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.375365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.421977 (E_RNA) where: Base-Base interactions energy: -171.815 where: short stacking energy: -63.880 Base-Backbone interact. energy: 0.054 local terms energy: -60.661649 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -6.669 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -239.136941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.136941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.476402 (E_RNA) where: Base-Base interactions energy: -172.857 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.143 local terms energy: -66.475941 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -12.070 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -296.821033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.821033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.821033 (E_RNA) where: Base-Base interactions energy: -204.892 where: short stacking energy: -88.002 Base-Backbone interact. energy: 0.367 local terms energy: -92.296305 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -23.141 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -291.785703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.785703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.892592 (E_RNA) where: Base-Base interactions energy: -203.766 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.161 local terms energy: -87.965097 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -21.469 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: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -275.514351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.514351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.639176 (E_RNA) where: Base-Base interactions energy: -194.193 where: short stacking energy: -79.859 Base-Backbone interact. energy: -0.185 local terms energy: -81.261138 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -17.625 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -268.000925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.000925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100061 (E_RNA) where: Base-Base interactions energy: -191.716 where: short stacking energy: -74.276 Base-Backbone interact. energy: -1.060 local terms energy: -75.323410 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -9.590 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -263.464952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.464952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.469657 (E_RNA) where: Base-Base interactions energy: -178.008 where: short stacking energy: -74.989 Base-Backbone interact. energy: 0.694 local terms energy: -86.156524 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -19.353 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: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -254.389554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.389554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.417014 (E_RNA) where: Base-Base interactions energy: -184.086 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.991 local terms energy: -69.339914 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.027 (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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -252.168831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.168831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.270010 (E_RNA) where: Base-Base interactions energy: -178.420 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.046 local terms energy: -73.804279 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -13.068 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: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -250.727222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.727222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.899086 (E_RNA) where: Base-Base interactions energy: -177.154 where: short stacking energy: -66.156 Base-Backbone interact. energy: -0.199 local terms energy: -73.546710 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -11.709 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -239.406196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.406196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.551794 (E_RNA) where: Base-Base interactions energy: -172.369 where: short stacking energy: -62.500 Base-Backbone interact. energy: -0.055 local terms energy: -67.127376 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -12.575 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: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -226.679802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.679802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.282659 (E_RNA) where: Base-Base interactions energy: -159.077 where: short stacking energy: -62.090 Base-Backbone interact. energy: -0.103 local terms energy: -68.102791 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -7.803 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -288.241302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.241302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.274665 (E_RNA) where: Base-Base interactions energy: -206.719 where: short stacking energy: -82.506 Base-Backbone interact. energy: -0.391 local terms energy: -81.164767 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -16.718 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -294.131160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.131160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.131160 (E_RNA) where: Base-Base interactions energy: -217.438 where: short stacking energy: -91.227 Base-Backbone interact. energy: 0.522 local terms energy: -77.214533 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -20.391 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -275.683015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.683015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.706714 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.128 local terms energy: -76.035383 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -18.747 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -270.791960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.791960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.798043 (E_RNA) where: Base-Base interactions energy: -194.659 where: short stacking energy: -81.593 Base-Backbone interact. energy: 1.076 local terms energy: -77.215162 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.006 (S_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: 423 Temperature: 1.100000 Total energy: -259.655463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.655463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.667411 (E_RNA) where: Base-Base interactions energy: -185.027 where: short stacking energy: -71.449 Base-Backbone interact. energy: -0.115 local terms energy: -74.525718 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -12.363 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -266.177894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.547114 (E_RNA) where: Base-Base interactions energy: -184.800 where: short stacking energy: -79.246 Base-Backbone interact. energy: -1.149 local terms energy: -80.598300 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -19.804 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -244.507363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.507363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.730599 (E_RNA) where: Base-Base interactions energy: -170.999 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.917 local terms energy: -72.814516 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -11.004 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -233.750225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.750225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.815586 (E_RNA) where: Base-Base interactions energy: -175.205 where: short stacking energy: -62.444 Base-Backbone interact. energy: 0.461 local terms energy: -59.072147 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -4.719 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -245.814053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.814053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.284370 (E_RNA) where: Base-Base interactions energy: -174.128 where: short stacking energy: -66.640 Base-Backbone interact. energy: -0.189 local terms energy: -71.968167 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -12.060 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: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -237.709844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.709844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.023801 (E_RNA) where: Base-Base interactions energy: -172.663 where: short stacking energy: -67.728 Base-Backbone interact. energy: 4.128 local terms energy: -69.488824 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -12.228 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: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -302.479786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.479786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.514252 (E_RNA) where: Base-Base interactions energy: -208.989 where: short stacking energy: -85.295 Base-Backbone interact. energy: -0.111 local terms energy: -93.413447 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -20.554 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: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -288.489470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.489470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.580626 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -82.752 Base-Backbone interact. energy: -0.862 local terms energy: -82.574783 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -18.107 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: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -280.985094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.985094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.133837 (E_RNA) where: Base-Base interactions energy: -200.191 where: short stacking energy: -81.308 Base-Backbone interact. energy: 0.021 local terms energy: -80.964317 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -19.884 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -272.459381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.459381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.660773 (E_RNA) where: Base-Base interactions energy: -192.225 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.877 local terms energy: -79.558989 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -13.959 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: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -265.847962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.847962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.904812 (E_RNA) where: Base-Base interactions energy: -186.401 where: short stacking energy: -72.878 Base-Backbone interact. energy: -1.452 local terms energy: -78.051433 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -16.093 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: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -257.985490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.985490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.991521 (E_RNA) where: Base-Base interactions energy: -187.150 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.195 local terms energy: -70.646485 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.006 (S_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: 424 Temperature: 1.200000 Total energy: -240.700134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.700134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.840477 (E_RNA) where: Base-Base interactions energy: -176.923 where: short stacking energy: -69.103 Base-Backbone interact. energy: -0.290 local terms energy: -63.627452 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -10.270 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -243.997720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.997720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.106506 (E_RNA) where: Base-Base interactions energy: -177.419 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.500 local terms energy: -66.187966 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -10.881 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -245.985741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.985741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.011702 (E_RNA) where: Base-Base interactions energy: -176.247 where: short stacking energy: -69.818 Base-Backbone interact. energy: 1.092 local terms energy: -70.856515 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -15.560 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: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -232.663402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.663402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.703160 (E_RNA) where: Base-Base interactions energy: -169.244 where: short stacking energy: -63.568 Base-Backbone interact. energy: 0.906 local terms energy: -64.364756 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -10.394 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: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -287.152200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.152200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.182586 (E_RNA) where: Base-Base interactions energy: -198.530 where: short stacking energy: -77.710 Base-Backbone interact. energy: -1.595 local terms energy: -87.057172 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -18.190 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: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -282.550166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.550166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.580568 (E_RNA) where: Base-Base interactions energy: -208.449 where: short stacking energy: -92.121 Base-Backbone interact. energy: -0.030 local terms energy: -74.101953 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -19.644 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -270.703235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.703235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.703235 (E_RNA) where: Base-Base interactions energy: -193.572 where: short stacking energy: -79.907 Base-Backbone interact. energy: -0.252 local terms energy: -76.878496 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -14.399 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -267.691992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.691992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.721163 (E_RNA) where: Base-Base interactions energy: -193.577 where: short stacking energy: -80.994 Base-Backbone interact. energy: -1.264 local terms energy: -72.879856 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -17.538 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: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -273.914073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.914073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.967420 (E_RNA) where: Base-Base interactions energy: -190.099 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.136 local terms energy: -83.732083 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -18.856 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: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -262.354489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.354489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.453327 (E_RNA) where: Base-Base interactions energy: -190.071 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.100 local terms energy: -72.282700 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -13.136 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -243.757545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.757545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.843444 (E_RNA) where: Base-Base interactions energy: -180.895 where: short stacking energy: -65.521 Base-Backbone interact. energy: 0.876 local terms energy: -63.823842 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -10.997 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -252.867079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.867079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.957385 (E_RNA) where: Base-Base interactions energy: -171.910 where: short stacking energy: -67.819 Base-Backbone interact. energy: 0.130 local terms energy: -81.177403 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -16.642 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -236.975678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.975678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.017853 (E_RNA) where: Base-Base interactions energy: -168.487 where: short stacking energy: -59.697 Base-Backbone interact. energy: -0.040 local terms energy: -68.490983 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -8.835 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: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -241.657824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.657824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.809398 (E_RNA) where: Base-Base interactions energy: -174.481 where: short stacking energy: -77.432 Base-Backbone interact. energy: -0.994 local terms energy: -66.334114 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -14.361 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: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -289.655842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.655842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.697460 (E_RNA) where: Base-Base interactions energy: -202.818 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.920 local terms energy: -85.959631 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -15.724 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -288.451611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.451611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.451611 (E_RNA) where: Base-Base interactions energy: -203.010 where: short stacking energy: -79.405 Base-Backbone interact. energy: -2.316 local terms energy: -83.125074 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -19.039 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -282.160199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.160199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.196877 (E_RNA) where: Base-Base interactions energy: -197.802 where: short stacking energy: -81.300 Base-Backbone interact. energy: -1.516 local terms energy: -82.879488 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.037 (S_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: 426 Temperature: 1.050000 Total energy: -272.800984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.800984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.818798 (E_RNA) where: Base-Base interactions energy: -197.733 where: short stacking energy: -79.647 Base-Backbone interact. energy: 0.702 local terms energy: -75.787926 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -16.163 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -253.287355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.287355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.559131 (E_RNA) where: Base-Base interactions energy: -168.310 where: short stacking energy: -71.208 Base-Backbone interact. energy: -0.167 local terms energy: -85.082482 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -13.492 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -262.173621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.173621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.244065 (E_RNA) where: Base-Base interactions energy: -193.682 where: short stacking energy: -78.421 Base-Backbone interact. energy: 0.515 local terms energy: -69.076202 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -13.128 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: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -246.670700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.670700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.185008 (E_RNA) where: Base-Base interactions energy: -179.450 where: short stacking energy: -72.096 Base-Backbone interact. energy: 0.929 local terms energy: -68.663646 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -9.278 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -251.381243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.381243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.456244 (E_RNA) where: Base-Base interactions energy: -172.654 where: short stacking energy: -64.273 Base-Backbone interact. energy: -0.708 local terms energy: -78.093871 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -13.496 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -244.917949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.917949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.939330 (E_RNA) where: Base-Base interactions energy: -164.989 where: short stacking energy: -65.002 Base-Backbone interact. energy: -0.938 local terms energy: -79.011995 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -16.398 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: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -231.598056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.598056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.661557 (E_RNA) where: Base-Base interactions energy: -164.936 where: short stacking energy: -60.335 Base-Backbone interact. energy: 2.114 local terms energy: -68.839534 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -9.453 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: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -289.150891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.150891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.191307 (E_RNA) where: Base-Base interactions energy: -203.827 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.225 local terms energy: -85.138946 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -20.424 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -276.625069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.625069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.673374 (E_RNA) where: Base-Base interactions energy: -193.665 where: short stacking energy: -76.776 Base-Backbone interact. energy: -0.058 local terms energy: -82.949903 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -16.298 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -286.276704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.276704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.308525 (E_RNA) where: Base-Base interactions energy: -200.827 where: short stacking energy: -83.386 Base-Backbone interact. energy: 0.365 local terms energy: -85.847242 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -18.959 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -274.709296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.709296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.747048 (E_RNA) where: Base-Base interactions energy: -195.703 where: short stacking energy: -74.300 Base-Backbone interact. energy: -0.204 local terms energy: -78.840089 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -15.111 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: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -278.080127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.080127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.080127 (E_RNA) where: Base-Base interactions energy: -197.637 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.311 local terms energy: -80.131544 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -18.367 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -269.782225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.782225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.851939 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.145 local terms energy: -80.131047 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -19.215 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -236.433598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.433598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.566654 (E_RNA) where: Base-Base interactions energy: -183.760 where: short stacking energy: -70.731 Base-Backbone interact. energy: -0.971 local terms energy: -51.835797 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -10.078 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: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -253.122922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.122922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.130933 (E_RNA) where: Base-Base interactions energy: -184.599 where: short stacking energy: -68.460 Base-Backbone interact. energy: 1.782 local terms energy: -70.313677 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -11.549 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -234.893702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.893702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.044110 (E_RNA) where: Base-Base interactions energy: -175.687 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.904 local terms energy: -58.453036 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -3.252 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -15.193 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: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -226.954880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.954880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.074626 (E_RNA) where: Base-Base interactions energy: -164.187 where: short stacking energy: -55.886 Base-Backbone interact. energy: -0.742 local terms energy: -62.145939 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -7.231 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -298.458694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.458694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.652807 (E_RNA) where: Base-Base interactions energy: -214.188 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.156 local terms energy: -84.308955 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -22.040 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -290.173408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.173408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.252231 (E_RNA) where: Base-Base interactions energy: -201.764 where: short stacking energy: -79.083 Base-Backbone interact. energy: -0.014 local terms energy: -88.473705 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -19.185 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: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -278.529418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.529418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.550493 (E_RNA) where: Base-Base interactions energy: -193.450 where: short stacking energy: -76.775 Base-Backbone interact. energy: -0.108 local terms energy: -84.992939 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -19.092 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -265.156100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.156100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.190983 (E_RNA) where: Base-Base interactions energy: -191.468 where: short stacking energy: -82.466 Base-Backbone interact. energy: 1.506 local terms energy: -75.228812 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -14.994 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: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -267.380457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.380457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.402115 (E_RNA) where: Base-Base interactions energy: -191.628 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.035 local terms energy: -75.738416 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -14.044 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -257.464062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.464062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.540473 (E_RNA) where: Base-Base interactions energy: -193.908 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.322 local terms energy: -63.310016 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.076 (S_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: 428 Temperature: 1.200000 Total energy: -261.489974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.489974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.541738 (E_RNA) where: Base-Base interactions energy: -181.534 where: short stacking energy: -70.353 Base-Backbone interact. energy: -0.171 local terms energy: -79.836695 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -13.585 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -238.542659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.542659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.583654 (E_RNA) where: Base-Base interactions energy: -179.768 where: short stacking energy: -70.430 Base-Backbone interact. energy: 1.987 local terms energy: -60.802408 where: bonds (distance) C4'-P energy: -7.689 bonds (distance) P-C4' energy: -10.474 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.041 (S_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: -229.482335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.482335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.570307 (E_RNA) where: Base-Base interactions energy: -164.380 where: short stacking energy: -62.421 Base-Backbone interact. energy: -0.514 local terms energy: -64.676713 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -6.791 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -234.470096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.477177 (E_RNA) where: Base-Base interactions energy: -179.102 where: short stacking energy: -60.399 Base-Backbone interact. energy: 1.001 local terms energy: -56.375828 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -8.611 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -295.420753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.420753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.438201 (E_RNA) where: Base-Base interactions energy: -208.912 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.432 local terms energy: -86.094619 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -19.019 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -288.738327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.738327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.743087 (E_RNA) where: Base-Base interactions energy: -201.286 where: short stacking energy: -80.426 Base-Backbone interact. energy: -0.545 local terms energy: -86.912132 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -17.007 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -283.748674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.748674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.806004 (E_RNA) where: Base-Base interactions energy: -201.886 where: short stacking energy: -82.971 Base-Backbone interact. energy: -0.103 local terms energy: -81.816402 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -19.024 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -254.164125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.164125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.217251 (E_RNA) where: Base-Base interactions energy: -177.964 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.498 local terms energy: -75.754955 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -13.304 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -255.877920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.877920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.957277 (E_RNA) where: Base-Base interactions energy: -185.900 where: short stacking energy: -67.686 Base-Backbone interact. energy: -0.178 local terms energy: -69.879657 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -10.658 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -265.054158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.054158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.064811 (E_RNA) where: Base-Base interactions energy: -186.516 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.073 local terms energy: -78.476011 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -12.399 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -268.619609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.619609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.839756 (E_RNA) where: Base-Base interactions energy: -187.276 where: short stacking energy: -79.756 Base-Backbone interact. energy: -0.674 local terms energy: -80.889797 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -17.913 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: 429 Temperature: 1.250000 Total energy: -235.099262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.099262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.233903 (E_RNA) where: Base-Base interactions energy: -161.118 where: short stacking energy: -67.081 Base-Backbone interact. energy: 3.096 local terms energy: -77.211777 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -13.066 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -230.154719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.154719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.222271 (E_RNA) where: Base-Base interactions energy: -166.436 where: short stacking energy: -61.820 Base-Backbone interact. energy: -2.441 local terms energy: -61.345151 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -10.296 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -237.260740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.260740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.348574 (E_RNA) where: Base-Base interactions energy: -168.925 where: short stacking energy: -62.241 Base-Backbone interact. energy: -0.091 local terms energy: -68.332313 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -13.136 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: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -283.940022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.940022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.998861 (E_RNA) where: Base-Base interactions energy: -201.273 where: short stacking energy: -80.485 Base-Backbone interact. energy: -0.192 local terms energy: -82.534383 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -15.001 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: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -280.709980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.709980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.821511 (E_RNA) where: Base-Base interactions energy: -193.089 where: short stacking energy: -82.361 Base-Backbone interact. energy: 1.338 local terms energy: -89.070740 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -19.394 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: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -272.916712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.916712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.008644 (E_RNA) where: Base-Base interactions energy: -191.776 where: short stacking energy: -79.686 Base-Backbone interact. energy: -1.499 local terms energy: -79.733165 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -17.207 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -272.052399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.052399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.303991 (E_RNA) where: Base-Base interactions energy: -193.348 where: short stacking energy: -78.705 Base-Backbone interact. energy: -0.122 local terms energy: -78.833719 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -15.590 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -256.322299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.322299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.459819 (E_RNA) where: Base-Base interactions energy: -182.647 where: short stacking energy: -70.403 Base-Backbone interact. energy: -0.062 local terms energy: -73.750639 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -13.145 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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -263.534470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.534470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.609687 (E_RNA) where: Base-Base interactions energy: -199.686 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.341 local terms energy: -63.582379 where: bonds (distance) C4'-P energy: -5.202 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -14.458 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: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -253.516804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.516804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.755249 (E_RNA) where: Base-Base interactions energy: -178.308 where: short stacking energy: -75.080 Base-Backbone interact. energy: 0.155 local terms energy: -75.602342 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -10.848 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: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -232.149947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.149947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.407371 (E_RNA) where: Base-Base interactions energy: -173.344 where: short stacking energy: -65.113 Base-Backbone interact. energy: -0.391 local terms energy: -58.672765 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -6.269 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -242.760606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.760606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.811840 (E_RNA) where: Base-Base interactions energy: -170.581 where: short stacking energy: -63.179 Base-Backbone interact. energy: -0.734 local terms energy: -71.496775 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -11.083 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -226.281537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.281537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.284602 (E_RNA) where: Base-Base interactions energy: -170.078 where: short stacking energy: -57.338 Base-Backbone interact. energy: -1.012 local terms energy: -55.194175 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -275.784284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.784284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.912734 (E_RNA) where: Base-Base interactions energy: -188.885 where: short stacking energy: -73.057 Base-Backbone interact. energy: -0.781 local terms energy: -86.246913 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -14.061 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -280.246934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.246934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.246934 (E_RNA) where: Base-Base interactions energy: -197.669 where: short stacking energy: -74.837 Base-Backbone interact. energy: -1.309 local terms energy: -81.268851 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -15.556 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -284.556694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.556694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.572951 (E_RNA) where: Base-Base interactions energy: -199.849 where: short stacking energy: -79.267 Base-Backbone interact. energy: -0.822 local terms energy: -83.902014 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.016 (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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -258.485881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.485881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.485881 (E_RNA) where: Base-Base interactions energy: -184.235 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.089 local terms energy: -74.161385 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -14.560 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -270.850633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.850633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.198230 (E_RNA) where: Base-Base interactions energy: -187.460 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.191 local terms energy: -83.547367 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -19.305 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -256.080100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.080100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.166804 (E_RNA) where: Base-Base interactions energy: -189.503 where: short stacking energy: -71.691 Base-Backbone interact. energy: -0.539 local terms energy: -66.125440 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -11.575 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -257.968471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.968471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.985376 (E_RNA) where: Base-Base interactions energy: -178.314 where: short stacking energy: -70.629 Base-Backbone interact. energy: -0.187 local terms energy: -79.484383 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -14.959 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: 431 Temperature: 1.250000 Total energy: -244.425766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.425766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.490057 (E_RNA) where: Base-Base interactions energy: -176.491 where: short stacking energy: -69.654 Base-Backbone interact. energy: 0.245 local terms energy: -68.243714 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -13.982 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: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -229.889016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.889016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.062560 (E_RNA) where: Base-Base interactions energy: -169.835 where: short stacking energy: -59.476 Base-Backbone interact. energy: -0.157 local terms energy: -60.071051 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -5.876 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: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -224.277396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.277396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.277396 (E_RNA) where: Base-Base interactions energy: -168.006 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.734 local terms energy: -55.537360 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -3.089 tors. eta vs tors. theta energy: -9.370 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -289.698219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.698219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.738862 (E_RNA) where: Base-Base interactions energy: -207.575 where: short stacking energy: -79.115 Base-Backbone interact. energy: -2.593 local terms energy: -79.571723 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.041 (S_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: 432 Temperature: 0.950000 Total energy: -277.159746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.159746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.159746 (E_RNA) where: Base-Base interactions energy: -192.936 where: short stacking energy: -81.411 Base-Backbone interact. energy: -0.229 local terms energy: -83.994267 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -18.043 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -275.357857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.357857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.405525 (E_RNA) where: Base-Base interactions energy: -198.454 where: short stacking energy: -76.737 Base-Backbone interact. energy: -0.191 local terms energy: -76.760701 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -13.405 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: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -256.022400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.022400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.111465 (E_RNA) where: Base-Base interactions energy: -185.728 where: short stacking energy: -77.956 Base-Backbone interact. energy: 0.160 local terms energy: -70.543657 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -12.608 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -270.399378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.399378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.399378 (E_RNA) where: Base-Base interactions energy: -192.986 where: short stacking energy: -77.238 Base-Backbone interact. energy: -0.329 local terms energy: -77.084609 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -14.336 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: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -257.599251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.599251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.599251 (E_RNA) where: Base-Base interactions energy: -183.618 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.048 local terms energy: -73.932705 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: -17.204 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -255.543799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.543799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.588290 (E_RNA) where: Base-Base interactions energy: -181.984 where: short stacking energy: -76.798 Base-Backbone interact. energy: -0.306 local terms energy: -73.298715 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.044 (S_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: 432 Temperature: 1.250000 Total energy: -252.940572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.940572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.043273 (E_RNA) where: Base-Base interactions energy: -180.746 where: short stacking energy: -71.535 Base-Backbone interact. energy: -0.032 local terms energy: -72.265078 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.103 (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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -237.590168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.590168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.646790 (E_RNA) where: Base-Base interactions energy: -179.329 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.415 local terms energy: -57.902320 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -8.492 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -235.542789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.542789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.992578 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.286 local terms energy: -65.616627 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -12.516 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -290.251963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.251963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.277344 (E_RNA) where: Base-Base interactions energy: -203.461 where: short stacking energy: -85.209 Base-Backbone interact. energy: -0.653 local terms energy: -86.163433 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.025 (S_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: 433 Temperature: 0.950000 Total energy: -279.189535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.189535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.308332 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -77.815 Base-Backbone interact. energy: -0.138 local terms energy: -85.551916 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -14.821 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: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -273.572223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.572223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.837345 (E_RNA) where: Base-Base interactions energy: -194.545 where: short stacking energy: -76.970 Base-Backbone interact. energy: -0.235 local terms energy: -79.057222 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -15.113 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -260.475843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.475843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.512348 (E_RNA) where: Base-Base interactions energy: -181.509 where: short stacking energy: -71.331 Base-Backbone interact. energy: -1.002 local terms energy: -78.001713 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.037 (S_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: -262.306536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.306536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.325373 (E_RNA) where: Base-Base interactions energy: -189.953 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.221 local terms energy: -72.151740 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -11.536 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: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -273.430085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.430085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.514183 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.089 local terms energy: -79.192255 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -19.224 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: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -253.675815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.675815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.726392 (E_RNA) where: Base-Base interactions energy: -182.215 where: short stacking energy: -76.584 Base-Backbone interact. energy: 1.161 local terms energy: -72.672894 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -15.637 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -249.806930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.806930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.931012 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -71.552 Base-Backbone interact. energy: 0.961 local terms energy: -75.231045 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -14.441 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -238.779853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.779853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.863635 (E_RNA) where: Base-Base interactions energy: -174.465 where: short stacking energy: -57.254 Base-Backbone interact. energy: -0.627 local terms energy: -63.771424 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -7.495 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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -223.522842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.522842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.727513 (E_RNA) where: Base-Base interactions energy: -165.214 where: short stacking energy: -62.746 Base-Backbone interact. energy: -0.383 local terms energy: -58.131167 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -10.559 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -6.205 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -281.552197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.552197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.696444 (E_RNA) where: Base-Base interactions energy: -198.745 where: short stacking energy: -83.699 Base-Backbone interact. energy: -0.341 local terms energy: -82.610403 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -17.535 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -280.935613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.935613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.949439 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -77.226 Base-Backbone interact. energy: -1.487 local terms energy: -82.364501 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.014 (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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -273.350219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.350219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.441088 (E_RNA) where: Base-Base interactions energy: -197.159 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.461 local terms energy: -75.820945 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -17.484 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: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -260.727026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.727026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.951844 (E_RNA) where: Base-Base interactions energy: -183.807 where: short stacking energy: -70.662 Base-Backbone interact. energy: -0.339 local terms energy: -76.805684 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -17.289 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: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -252.971919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.971919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.113880 (E_RNA) where: Base-Base interactions energy: -179.788 where: short stacking energy: -70.681 Base-Backbone interact. energy: -0.487 local terms energy: -72.838965 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -11.815 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -260.063949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.063949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.063949 (E_RNA) where: Base-Base interactions energy: -185.750 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.599 local terms energy: -73.714503 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -10.854 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -248.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.353339 (E_RNA) where: Base-Base interactions energy: -176.531 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.478 local terms energy: -71.344050 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.044 (S_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: 434 Temperature: 1.250000 Total energy: -239.446518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.446518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.653606 (E_RNA) where: Base-Base interactions energy: -170.479 where: short stacking energy: -67.595 Base-Backbone interact. energy: -0.091 local terms energy: -69.083586 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -9.872 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -240.442504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.442504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.481036 (E_RNA) where: Base-Base interactions energy: -179.481 where: short stacking energy: -74.390 Base-Backbone interact. energy: 2.266 local terms energy: -63.265653 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -11.282 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -229.519119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.519119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.619617 (E_RNA) where: Base-Base interactions energy: -164.708 where: short stacking energy: -59.803 Base-Backbone interact. energy: -1.895 local terms energy: -63.016522 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -8.936 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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -296.118598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.118598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.209322 (E_RNA) where: Base-Base interactions energy: -209.423 where: short stacking energy: -85.644 Base-Backbone interact. energy: -0.946 local terms energy: -85.839843 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -18.702 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -290.705264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.705264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.747138 (E_RNA) where: Base-Base interactions energy: -198.940 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.631 local terms energy: -91.176314 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -18.119 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -283.959012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.959012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.965032 (E_RNA) where: Base-Base interactions energy: -202.775 where: short stacking energy: -86.024 Base-Backbone interact. energy: -0.451 local terms energy: -80.739032 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.006 (S_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: 435 Temperature: 1.050000 Total energy: -262.588549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.588549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.913937 (E_RNA) where: Base-Base interactions energy: -189.898 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.364 local terms energy: -72.651277 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -12.817 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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -257.021508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.021508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.021508 (E_RNA) where: Base-Base interactions energy: -187.647 where: short stacking energy: -76.428 Base-Backbone interact. energy: 1.718 local terms energy: -71.093428 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -14.545 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -259.228985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.228985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.471158 (E_RNA) where: Base-Base interactions energy: -188.151 where: short stacking energy: -74.544 Base-Backbone interact. energy: -0.722 local terms energy: -70.598030 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -13.803 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: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -248.454294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.454294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.564390 (E_RNA) where: Base-Base interactions energy: -183.014 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.418 local terms energy: -65.132946 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -13.861 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -239.712063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.712063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.871267 (E_RNA) where: Base-Base interactions energy: -173.631 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.882 local terms energy: -65.358467 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -11.215 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: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -247.130808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.130808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.292186 (E_RNA) where: Base-Base interactions energy: -180.482 where: short stacking energy: -73.582 Base-Backbone interact. energy: 5.154 local terms energy: -71.964031 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -14.569 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -226.231880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.231880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.262881 (E_RNA) where: Base-Base interactions energy: -160.458 where: short stacking energy: -61.270 Base-Backbone interact. energy: 0.852 local terms energy: -66.656945 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -8.004 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: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -285.072462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.072462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.231789 (E_RNA) where: Base-Base interactions energy: -202.943 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.499 local terms energy: -81.789630 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -17.961 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -287.564845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.564845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.566816 (E_RNA) where: Base-Base interactions energy: -201.514 where: short stacking energy: -83.269 Base-Backbone interact. energy: -1.648 local terms energy: -84.404270 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.002 (S_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: 436 Temperature: 1.000000 Total energy: -277.899417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.899417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.915227 (E_RNA) where: Base-Base interactions energy: -196.658 where: short stacking energy: -74.164 Base-Backbone interact. energy: 0.614 local terms energy: -81.871651 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.016 (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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -264.936460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.936460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.944420 (E_RNA) where: Base-Base interactions energy: -194.869 where: short stacking energy: -78.867 Base-Backbone interact. energy: -0.612 local terms energy: -69.463507 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -10.432 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -259.218418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.218418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.292908 (E_RNA) where: Base-Base interactions energy: -183.173 where: short stacking energy: -71.216 Base-Backbone interact. energy: 0.116 local terms energy: -76.235634 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -12.955 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -260.210840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.210840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.519504 (E_RNA) where: Base-Base interactions energy: -185.508 where: short stacking energy: -78.845 Base-Backbone interact. energy: 1.441 local terms energy: -76.452279 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -17.699 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -249.653824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.653824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.653824 (E_RNA) where: Base-Base interactions energy: -184.499 where: short stacking energy: -74.463 Base-Backbone interact. energy: -1.852 local terms energy: -63.303045 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -12.286 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -254.393602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.393602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.548369 (E_RNA) where: Base-Base interactions energy: -180.580 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.056 local terms energy: -73.912178 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -13.227 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -243.105594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.105594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.307906 (E_RNA) where: Base-Base interactions energy: -175.192 where: short stacking energy: -64.965 Base-Backbone interact. energy: -0.989 local terms energy: -67.127052 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -10.414 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -232.670447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.670447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.766949 (E_RNA) where: Base-Base interactions energy: -166.174 where: short stacking energy: -61.046 Base-Backbone interact. energy: -0.509 local terms energy: -66.083425 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -5.760 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -284.647271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.647271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.647271 (E_RNA) where: Base-Base interactions energy: -200.607 where: short stacking energy: -78.830 Base-Backbone interact. energy: -0.482 local terms energy: -83.557847 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -15.025 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -287.267569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.267569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.406183 (E_RNA) where: Base-Base interactions energy: -204.104 where: short stacking energy: -87.373 Base-Backbone interact. energy: -0.859 local terms energy: -82.442857 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -19.349 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: 437 Temperature: 1.000000 Total energy: -269.270367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.270367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.309702 (E_RNA) where: Base-Base interactions energy: -191.258 where: short stacking energy: -74.771 Base-Backbone interact. energy: 0.232 local terms energy: -78.283956 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -13.020 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -274.426265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.426265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.479822 (E_RNA) where: Base-Base interactions energy: -200.453 where: short stacking energy: -77.077 Base-Backbone interact. energy: 1.749 local terms energy: -75.775273 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -14.287 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -264.349588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.349588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.394364 (E_RNA) where: Base-Base interactions energy: -190.202 where: short stacking energy: -71.654 Base-Backbone interact. energy: -0.516 local terms energy: -73.676562 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -11.714 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -256.262413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.262413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.592365 (E_RNA) where: Base-Base interactions energy: -183.361 where: short stacking energy: -73.637 Base-Backbone interact. energy: -0.382 local terms energy: -72.849360 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -14.240 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -252.235145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.235145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.312968 (E_RNA) where: Base-Base interactions energy: -181.114 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.480 local terms energy: -70.719800 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -13.716 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -239.275961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.275961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.563275 (E_RNA) where: Base-Base interactions energy: -172.391 where: short stacking energy: -69.339 Base-Backbone interact. energy: 0.787 local terms energy: -67.959420 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -9.046 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -248.328521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.328521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.373970 (E_RNA) where: Base-Base interactions energy: -175.383 where: short stacking energy: -71.809 Base-Backbone interact. energy: -1.777 local terms energy: -71.213749 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -15.177 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: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -233.301158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.301158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.392112 (E_RNA) where: Base-Base interactions energy: -168.970 where: short stacking energy: -67.080 Base-Backbone interact. energy: -0.887 local terms energy: -63.534788 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -11.009 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -290.801523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.801523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.836460 (E_RNA) where: Base-Base interactions energy: -202.049 where: short stacking energy: -79.397 Base-Backbone interact. energy: 0.898 local terms energy: -89.685318 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -17.739 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: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -275.931182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.931182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.007135 (E_RNA) where: Base-Base interactions energy: -192.133 where: short stacking energy: -78.454 Base-Backbone interact. energy: -0.616 local terms energy: -83.257557 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.076 (S_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: 438 Temperature: 1.000000 Total energy: -276.408575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.408575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.538327 (E_RNA) where: Base-Base interactions energy: -191.649 where: short stacking energy: -77.335 Base-Backbone interact. energy: -0.159 local terms energy: -84.730839 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -13.069 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: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -273.036304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.036304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.059422 (E_RNA) where: Base-Base interactions energy: -203.384 where: short stacking energy: -79.418 Base-Backbone interact. energy: 0.356 local terms energy: -70.030841 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -14.495 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: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -274.273975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.273975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.570543 (E_RNA) where: Base-Base interactions energy: -187.688 where: short stacking energy: -75.776 Base-Backbone interact. energy: -1.444 local terms energy: -85.439049 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -20.985 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -263.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.687403 (E_RNA) where: Base-Base interactions energy: -193.464 where: short stacking energy: -78.168 Base-Backbone interact. energy: -0.605 local terms energy: -69.618865 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -15.782 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -242.928274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.928274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.970265 (E_RNA) where: Base-Base interactions energy: -171.832 where: short stacking energy: -68.766 Base-Backbone interact. energy: 0.607 local terms energy: -71.744705 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -11.583 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -230.539258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.539258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.578155 (E_RNA) where: Base-Base interactions energy: -164.854 where: short stacking energy: -62.507 Base-Backbone interact. energy: 1.005 local terms energy: -66.729156 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -8.378 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -254.878704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.878704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.107102 (E_RNA) where: Base-Base interactions energy: -178.276 where: short stacking energy: -68.621 Base-Backbone interact. energy: -1.268 local terms energy: -75.563611 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -10.786 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -235.766027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.766027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.983053 (E_RNA) where: Base-Base interactions energy: -165.354 where: short stacking energy: -61.141 Base-Backbone interact. energy: 1.163 local terms energy: -71.792050 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -8.279 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -292.802785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.802785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.896857 (E_RNA) where: Base-Base interactions energy: -205.616 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.708 local terms energy: -86.572503 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.094 (S_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: 439 Temperature: 0.950000 Total energy: -295.954662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.954662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.055032 (E_RNA) where: Base-Base interactions energy: -208.115 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.048 local terms energy: -87.892302 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -20.495 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -277.138407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.138407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.198995 (E_RNA) where: Base-Base interactions energy: -190.916 where: short stacking energy: -75.557 Base-Backbone interact. energy: -0.777 local terms energy: -85.505826 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -15.149 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -288.562582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.562582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.634183 (E_RNA) where: Base-Base interactions energy: -197.256 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.272 local terms energy: -91.106794 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -24.526 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -266.021306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.021306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.283947 (E_RNA) where: Base-Base interactions energy: -182.771 where: short stacking energy: -73.194 Base-Backbone interact. energy: -0.034 local terms energy: -83.479003 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -16.311 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -258.693926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.693926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.870834 (E_RNA) where: Base-Base interactions energy: -185.979 where: short stacking energy: -75.004 Base-Backbone interact. energy: -0.206 local terms energy: -72.685307 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -16.243 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -232.486686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.486686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.581476 (E_RNA) where: Base-Base interactions energy: -172.819 where: short stacking energy: -63.725 Base-Backbone interact. energy: 2.402 local terms energy: -62.164485 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -5.053 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -244.300786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.300786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.470730 (E_RNA) where: Base-Base interactions energy: -169.474 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.384 local terms energy: -74.612448 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -8.476 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -14.006 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: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -240.384119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.384119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.445496 (E_RNA) where: Base-Base interactions energy: -171.972 where: short stacking energy: -58.675 Base-Backbone interact. energy: -1.119 local terms energy: -67.354442 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -9.950 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -239.174079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.174079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.294163 (E_RNA) where: Base-Base interactions energy: -175.943 where: short stacking energy: -60.401 Base-Backbone interact. energy: 0.632 local terms energy: -63.982728 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -9.669 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: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -291.688928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.688928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.709903 (E_RNA) where: Base-Base interactions energy: -198.968 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.872 local terms energy: -91.869790 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -18.161 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: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -282.217789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.217789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.458029 (E_RNA) where: Base-Base interactions energy: -199.518 where: short stacking energy: -78.556 Base-Backbone interact. energy: -0.525 local terms energy: -82.415297 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -15.828 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -266.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.655121 (E_RNA) where: Base-Base interactions energy: -188.524 where: short stacking energy: -74.287 Base-Backbone interact. energy: 0.224 local terms energy: -78.354451 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -13.346 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -280.823100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.823100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.948305 (E_RNA) where: Base-Base interactions energy: -193.212 where: short stacking energy: -81.732 Base-Backbone interact. energy: -0.814 local terms energy: -86.922634 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -21.293 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -263.185503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.185503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.220551 (E_RNA) where: Base-Base interactions energy: -186.370 where: short stacking energy: -71.420 Base-Backbone interact. energy: -0.523 local terms energy: -76.328304 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -14.272 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: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -254.533109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.533109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.536057 (E_RNA) where: Base-Base interactions energy: -184.787 where: short stacking energy: -74.965 Base-Backbone interact. energy: -0.369 local terms energy: -69.380399 where: bonds (distance) C4'-P energy: -9.742 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.003 (S_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: 440 Temperature: 1.200000 Total energy: -257.583440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.583440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.644229 (E_RNA) where: Base-Base interactions energy: -182.784 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.346 local terms energy: -74.514971 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -13.819 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: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -238.955161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.955161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.989389 (E_RNA) where: Base-Base interactions energy: -169.699 where: short stacking energy: -67.799 Base-Backbone interact. energy: -1.389 local terms energy: -67.901451 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -8.805 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: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -243.510900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.510900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.652047 (E_RNA) where: Base-Base interactions energy: -175.287 where: short stacking energy: -67.103 Base-Backbone interact. energy: -0.131 local terms energy: -68.234554 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -11.400 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: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -222.406190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.406190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.724172 (E_RNA) where: Base-Base interactions energy: -165.547 where: short stacking energy: -62.888 Base-Backbone interact. energy: -0.489 local terms energy: -56.688404 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -4.883 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -288.813934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.813934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.816850 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -83.780 Base-Backbone interact. energy: -0.539 local terms energy: -75.609754 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.003 (S_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: 441 Temperature: 0.950000 Total energy: -279.725405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.725405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.792248 (E_RNA) where: Base-Base interactions energy: -198.772 where: short stacking energy: -80.988 Base-Backbone interact. energy: -0.123 local terms energy: -80.897261 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -18.980 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: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -268.094222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.094222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.233154 (E_RNA) where: Base-Base interactions energy: -185.674 where: short stacking energy: -75.193 Base-Backbone interact. energy: 0.353 local terms energy: -82.911897 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -13.282 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -275.480342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.480342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.544887 (E_RNA) where: Base-Base interactions energy: -193.032 where: short stacking energy: -73.446 Base-Backbone interact. energy: -1.590 local terms energy: -80.923096 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -11.690 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -251.179101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.179101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.251601 (E_RNA) where: Base-Base interactions energy: -180.078 where: short stacking energy: -71.985 Base-Backbone interact. energy: -0.303 local terms energy: -70.869991 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -10.091 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: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -271.433844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.433844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.636045 (E_RNA) where: Base-Base interactions energy: -188.857 where: short stacking energy: -71.711 Base-Backbone interact. energy: 1.839 local terms energy: -84.618359 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -14.537 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -232.527470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.527470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.049587 (E_RNA) where: Base-Base interactions energy: -163.788 where: short stacking energy: -62.546 Base-Backbone interact. energy: -0.112 local terms energy: -69.149545 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -7.277 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -236.925123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.925123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.930873 (E_RNA) where: Base-Base interactions energy: -173.995 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.668 local terms energy: -62.268543 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.006 (S_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: 441 Temperature: 1.300000 Total energy: -238.256439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.256439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.412373 (E_RNA) where: Base-Base interactions energy: -170.742 where: short stacking energy: -64.281 Base-Backbone interact. energy: -0.450 local terms energy: -67.220461 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -9.948 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: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -233.485496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.485496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.500968 (E_RNA) where: Base-Base interactions energy: -173.124 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.641 local terms energy: -59.735589 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -9.686 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -291.354852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.354852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.380758 (E_RNA) where: Base-Base interactions energy: -206.889 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.571 local terms energy: -83.920863 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -16.554 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: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -283.477945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.477945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.563375 (E_RNA) where: Base-Base interactions energy: -203.043 where: short stacking energy: -81.009 Base-Backbone interact. energy: 0.183 local terms energy: -80.704083 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -17.748 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -279.936977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.936977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.142972 (E_RNA) where: Base-Base interactions energy: -198.829 where: short stacking energy: -85.955 Base-Backbone interact. energy: 0.368 local terms energy: -81.681562 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -19.504 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -258.029330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.029330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.088118 (E_RNA) where: Base-Base interactions energy: -179.397 where: short stacking energy: -74.534 Base-Backbone interact. energy: 0.056 local terms energy: -78.746502 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -13.680 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: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -269.104614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.104614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.216844 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.199 local terms energy: -79.554211 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -14.467 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -245.391489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.391489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.391489 (E_RNA) where: Base-Base interactions energy: -181.190 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.344 local terms energy: -63.857539 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -11.201 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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -236.975469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.975469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.428931 (E_RNA) where: Base-Base interactions energy: -168.831 where: short stacking energy: -70.934 Base-Backbone interact. energy: -0.088 local terms energy: -68.510522 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -16.143 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -237.342851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.342851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.452730 (E_RNA) where: Base-Base interactions energy: -175.652 where: short stacking energy: -63.866 Base-Backbone interact. energy: 1.917 local terms energy: -63.717916 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -9.726 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -235.753243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.753243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.157081 (E_RNA) where: Base-Base interactions energy: -172.733 where: short stacking energy: -67.362 Base-Backbone interact. energy: 0.727 local terms energy: -64.151389 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -10.027 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -234.921321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.921321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.137138 (E_RNA) where: Base-Base interactions energy: -164.970 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.468 local terms energy: -69.698864 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -7.177 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: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -292.175182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.175182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.209352 (E_RNA) where: Base-Base interactions energy: -204.203 where: short stacking energy: -82.589 Base-Backbone interact. energy: 1.581 local terms energy: -89.587465 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -19.143 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: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -285.805250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.805250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.914382 (E_RNA) where: Base-Base interactions energy: -199.701 where: short stacking energy: -86.010 Base-Backbone interact. energy: -0.373 local terms energy: -85.841209 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -15.803 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: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -282.446471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.446471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.466469 (E_RNA) where: Base-Base interactions energy: -196.196 where: short stacking energy: -77.004 Base-Backbone interact. energy: -1.260 local terms energy: -85.010624 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -17.574 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -269.083482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.083482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.097918 (E_RNA) where: Base-Base interactions energy: -189.752 where: short stacking energy: -71.866 Base-Backbone interact. energy: -1.449 local terms energy: -77.896929 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.014 (S_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: 443 Temperature: 1.100000 Total energy: -269.382192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.382192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.386588 (E_RNA) where: Base-Base interactions energy: -199.100 where: short stacking energy: -79.856 Base-Backbone interact. energy: -0.104 local terms energy: -70.182712 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -5.682 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -15.337 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -268.268245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.268245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.293001 (E_RNA) where: Base-Base interactions energy: -188.250 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.038 local terms energy: -80.004550 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.025 (S_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: 443 Temperature: 1.200000 Total energy: -242.318147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.318147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.703122 (E_RNA) where: Base-Base interactions energy: -169.217 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.606 local terms energy: -72.879715 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -8.760 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -232.252316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.252316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.395373 (E_RNA) where: Base-Base interactions energy: -167.414 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.547 local terms energy: -64.434105 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -10.529 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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -234.091611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.091611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.122924 (E_RNA) where: Base-Base interactions energy: -176.028 where: short stacking energy: -67.738 Base-Backbone interact. energy: 1.255 local terms energy: -59.349396 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -12.434 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -236.853824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.853824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.861819 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -64.965 Base-Backbone interact. energy: -0.705 local terms energy: -63.158520 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -10.107 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: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -289.061029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.061029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.161360 (E_RNA) where: Base-Base interactions energy: -207.312 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.849 local terms energy: -81.000374 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -17.543 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: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -287.769485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.769485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.915856 (E_RNA) where: Base-Base interactions energy: -208.909 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.293 local terms energy: -78.713425 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -15.485 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -283.903152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.903152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.955638 (E_RNA) where: Base-Base interactions energy: -203.700 where: short stacking energy: -86.172 Base-Backbone interact. energy: -0.412 local terms energy: -79.844211 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -18.817 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -271.924786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.924786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.291422 (E_RNA) where: Base-Base interactions energy: -190.206 where: short stacking energy: -77.681 Base-Backbone interact. energy: -0.014 local terms energy: -82.072178 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -15.462 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -265.838068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.838068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.922835 (E_RNA) where: Base-Base interactions energy: -183.882 where: short stacking energy: -78.251 Base-Backbone interact. energy: -1.135 local terms energy: -80.905896 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -18.907 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -259.370944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.370944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.521744 (E_RNA) where: Base-Base interactions energy: -185.986 where: short stacking energy: -69.014 Base-Backbone interact. energy: -0.565 local terms energy: -72.971134 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -12.076 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: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -236.716181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.716181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.841517 (E_RNA) where: Base-Base interactions energy: -176.323 where: short stacking energy: -64.972 Base-Backbone interact. energy: 0.606 local terms energy: -61.123783 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -11.488 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -246.631110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.631110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.766733 (E_RNA) where: Base-Base interactions energy: -168.995 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.242 local terms energy: -77.529625 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -11.935 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -247.148609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.148609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.260096 (E_RNA) where: Base-Base interactions energy: -179.016 where: short stacking energy: -66.385 Base-Backbone interact. energy: -0.141 local terms energy: -68.103352 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -9.511 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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -251.154859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.154859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.476929 (E_RNA) where: Base-Base interactions energy: -187.134 where: short stacking energy: -68.503 Base-Backbone interact. energy: -0.580 local terms energy: -63.762411 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -11.718 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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -277.559593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.559593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.603631 (E_RNA) where: Base-Base interactions energy: -194.300 where: short stacking energy: -76.334 Base-Backbone interact. energy: -0.372 local terms energy: -82.932099 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.044 (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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -283.303983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.303983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.310443 (E_RNA) where: Base-Base interactions energy: -201.526 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.343 local terms energy: -81.441377 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.006 (S_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: -283.654763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.654763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.659655 (E_RNA) where: Base-Base interactions energy: -202.646 where: short stacking energy: -84.411 Base-Backbone interact. energy: -0.247 local terms energy: -80.766726 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -17.203 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -271.528049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.528049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.528551 (E_RNA) where: Base-Base interactions energy: -190.345 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.718 local terms energy: -80.465724 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.001 (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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -264.832098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.832098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.974890 (E_RNA) where: Base-Base interactions energy: -189.596 where: short stacking energy: -82.383 Base-Backbone interact. energy: -0.111 local terms energy: -75.267027 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -16.087 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -270.028525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.028525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.059968 (E_RNA) where: Base-Base interactions energy: -189.758 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.038 local terms energy: -80.263903 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -16.586 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -251.683451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.683451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.791175 (E_RNA) where: Base-Base interactions energy: -191.185 where: short stacking energy: -68.870 Base-Backbone interact. energy: 1.601 local terms energy: -62.206972 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -10.740 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -270.823386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.823386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.840698 (E_RNA) where: Base-Base interactions energy: -191.103 where: short stacking energy: -74.362 Base-Backbone interact. energy: 0.158 local terms energy: -79.895692 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -17.170 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -230.935922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.935922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.935922 (E_RNA) where: Base-Base interactions energy: -162.908 where: short stacking energy: -58.142 Base-Backbone interact. energy: 2.348 local terms energy: -70.375054 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -10.962 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -233.337201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.337201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.474856 (E_RNA) where: Base-Base interactions energy: -169.227 where: short stacking energy: -63.402 Base-Backbone interact. energy: -1.068 local terms energy: -63.179704 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -9.870 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: 446 Temperature: 0.900000 Total energy: -285.954559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.954559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.211298 (E_RNA) where: Base-Base interactions energy: -196.290 where: short stacking energy: -80.166 Base-Backbone interact. energy: 1.820 local terms energy: -91.741496 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -18.521 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -280.742908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.742908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.754486 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.062 local terms energy: -78.487416 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -16.322 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: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -273.811484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.811484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.976797 (E_RNA) where: Base-Base interactions energy: -195.826 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.099 local terms energy: -78.051420 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -14.065 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -270.708936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.708936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.708936 (E_RNA) where: Base-Base interactions energy: -189.377 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.076 local terms energy: -81.255603 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -12.671 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: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -262.447698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.447698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.485556 (E_RNA) where: Base-Base interactions energy: -190.758 where: short stacking energy: -75.229 Base-Backbone interact. energy: -0.219 local terms energy: -71.508469 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -12.068 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: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -266.030990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.030990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.213157 (E_RNA) where: Base-Base interactions energy: -187.703 where: short stacking energy: -73.513 Base-Backbone interact. energy: -0.702 local terms energy: -77.807983 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -16.286 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -255.247309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.247309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.253329 (E_RNA) where: Base-Base interactions energy: -182.405 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.736 local terms energy: -72.112122 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.006 (S_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: 446 Temperature: 1.250000 Total energy: -246.916171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.916171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.979404 (E_RNA) where: Base-Base interactions energy: -183.364 where: short stacking energy: -68.839 Base-Backbone interact. energy: 1.399 local terms energy: -65.013759 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -7.477 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -231.953850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.953850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.097751 (E_RNA) where: Base-Base interactions energy: -165.281 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.832 local terms energy: -65.984208 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -8.788 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -228.106588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.106588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.801543 (E_RNA) where: Base-Base interactions energy: -163.745 where: short stacking energy: -56.722 Base-Backbone interact. energy: -0.306 local terms energy: -64.750226 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -5.896 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -294.522224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.522224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.556943 (E_RNA) where: Base-Base interactions energy: -210.185 where: short stacking energy: -84.719 Base-Backbone interact. energy: -0.066 local terms energy: -84.306194 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -19.745 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -270.063200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.063200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.124873 (E_RNA) where: Base-Base interactions energy: -194.648 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.172 local terms energy: -75.304267 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -12.574 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -276.831435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.831435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.834897 (E_RNA) where: Base-Base interactions energy: -205.771 where: short stacking energy: -82.552 Base-Backbone interact. energy: 0.084 local terms energy: -71.147756 where: bonds (distance) C4'-P energy: -9.197 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.003 (S_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: 447 Temperature: 1.050000 Total energy: -277.964869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.964869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.013997 (E_RNA) where: Base-Base interactions energy: -188.412 where: short stacking energy: -76.798 Base-Backbone interact. energy: -1.364 local terms energy: -88.238350 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.049 (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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -270.623791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.623791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.757725 (E_RNA) where: Base-Base interactions energy: -192.316 where: short stacking energy: -77.533 Base-Backbone interact. energy: 5.709 local terms energy: -84.149950 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -15.074 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: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -251.052242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.052242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.151666 (E_RNA) where: Base-Base interactions energy: -178.947 where: short stacking energy: -67.294 Base-Backbone interact. energy: 1.232 local terms energy: -73.436886 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -11.515 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: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -250.929860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.929860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.050358 (E_RNA) where: Base-Base interactions energy: -176.974 where: short stacking energy: -67.534 Base-Backbone interact. energy: -0.337 local terms energy: -73.740096 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -14.092 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -245.945596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.945596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.982698 (E_RNA) where: Base-Base interactions energy: -180.716 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.659 local terms energy: -64.607843 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.037 (S_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: 447 Temperature: 1.300000 Total energy: -237.887548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.887548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.966006 (E_RNA) where: Base-Base interactions energy: -174.351 where: short stacking energy: -66.140 Base-Backbone interact. energy: 0.033 local terms energy: -63.648208 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -9.036 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -240.205710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.205710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.224808 (E_RNA) where: Base-Base interactions energy: -182.357 where: short stacking energy: -65.478 Base-Backbone interact. energy: -0.293 local terms energy: -57.575214 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -6.431 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -14.258 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -291.018003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.018003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.018003 (E_RNA) where: Base-Base interactions energy: -208.084 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.537 local terms energy: -82.397102 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -13.836 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -287.016952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.016952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.018537 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.355 local terms energy: -82.061731 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.002 (S_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: 448 Temperature: 1.000000 Total energy: -275.930419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.930419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.040125 (E_RNA) where: Base-Base interactions energy: -192.471 where: short stacking energy: -75.530 Base-Backbone interact. energy: -0.199 local terms energy: -83.370021 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -13.373 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: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -269.511883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.511883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.866827 (E_RNA) where: Base-Base interactions energy: -192.563 where: short stacking energy: -76.049 Base-Backbone interact. energy: 1.127 local terms energy: -78.431189 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -12.557 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -261.693598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.693598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.729366 (E_RNA) where: Base-Base interactions energy: -183.352 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.435 local terms energy: -77.942519 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -10.430 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -257.125250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.125250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.134743 (E_RNA) where: Base-Base interactions energy: -186.335 where: short stacking energy: -72.528 Base-Backbone interact. energy: 3.085 local terms energy: -73.884779 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.009 (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: 448 Temperature: 1.200000 Total energy: -254.056946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.056946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.082277 (E_RNA) where: Base-Base interactions energy: -179.566 where: short stacking energy: -67.584 Base-Backbone interact. energy: -0.200 local terms energy: -74.316274 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.025 (S_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: 448 Temperature: 1.250000 Total energy: -239.101094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.101094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.277415 (E_RNA) where: Base-Base interactions energy: -173.772 where: short stacking energy: -65.033 Base-Backbone interact. energy: 3.154 local terms energy: -68.660039 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -10.367 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: 448 Temperature: 1.300000 Total energy: -249.362419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.362419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.535048 (E_RNA) where: Base-Base interactions energy: -173.788 where: short stacking energy: -62.109 Base-Backbone interact. energy: -0.243 local terms energy: -75.503840 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -12.278 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: 448 Temperature: 1.350000 Total energy: -234.427840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.427840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.464259 (E_RNA) where: Base-Base interactions energy: -175.263 where: short stacking energy: -70.962 Base-Backbone interact. energy: -0.057 local terms energy: -59.144044 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -13.020 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -301.129367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.129367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.137551 (E_RNA) where: Base-Base interactions energy: -216.297 where: short stacking energy: -84.474 Base-Backbone interact. energy: -1.234 local terms energy: -83.606364 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -19.348 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -283.235165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.269586 (E_RNA) where: Base-Base interactions energy: -202.859 where: short stacking energy: -82.793 Base-Backbone interact. energy: -0.146 local terms energy: -80.264608 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -16.498 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -275.554263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.554263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.585117 (E_RNA) where: Base-Base interactions energy: -197.645 where: short stacking energy: -82.155 Base-Backbone interact. energy: -0.370 local terms energy: -77.570471 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -20.090 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -265.159202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.159202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.237213 (E_RNA) where: Base-Base interactions energy: -184.750 where: short stacking energy: -71.813 Base-Backbone interact. energy: -0.143 local terms energy: -80.344555 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -14.567 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -269.987157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.987157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.040789 (E_RNA) where: Base-Base interactions energy: -186.687 where: short stacking energy: -74.411 Base-Backbone interact. energy: -0.000 local terms energy: -83.352978 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -17.830 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -262.379910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.379910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.454134 (E_RNA) where: Base-Base interactions energy: -191.943 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.579 local terms energy: -69.931980 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -15.674 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -256.999100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.999100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.345821 (E_RNA) where: Base-Base interactions energy: -184.602 where: short stacking energy: -74.205 Base-Backbone interact. energy: -0.555 local terms energy: -72.188385 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -12.910 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -251.998075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.998075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.077279 (E_RNA) where: Base-Base interactions energy: -182.165 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.721 local terms energy: -69.191057 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -14.852 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: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -237.994952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.994952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.147773 (E_RNA) where: Base-Base interactions energy: -176.803 where: short stacking energy: -63.975 Base-Backbone interact. energy: -1.152 local terms energy: -60.191927 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -8.883 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: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -231.424363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.424363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.488356 (E_RNA) where: Base-Base interactions energy: -169.473 where: short stacking energy: -60.245 Base-Backbone interact. energy: -1.311 local terms energy: -60.704933 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -5.705 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: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -297.933713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.933713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.989672 (E_RNA) where: Base-Base interactions energy: -212.432 where: short stacking energy: -84.435 Base-Backbone interact. energy: -0.044 local terms energy: -85.514136 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -17.956 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -288.512832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.512832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.552709 (E_RNA) where: Base-Base interactions energy: -206.108 where: short stacking energy: -82.499 Base-Backbone interact. energy: 0.702 local terms energy: -83.146227 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -16.150 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: 450 Temperature: 1.000000 Total energy: -271.339973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.339973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.476529 (E_RNA) where: Base-Base interactions energy: -186.607 where: short stacking energy: -77.222 Base-Backbone interact. energy: -0.745 local terms energy: -84.124316 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -18.804 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -264.359562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.359562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.372230 (E_RNA) where: Base-Base interactions energy: -187.632 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.282 local terms energy: -76.458017 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -12.426 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: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -266.110014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.110014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.178395 (E_RNA) where: Base-Base interactions energy: -185.326 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.055 local terms energy: -80.797243 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -16.192 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -254.000949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.000949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.115074 (E_RNA) where: Base-Base interactions energy: -182.657 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.173 local terms energy: -71.285432 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -14.932 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: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -259.978070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.978070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.978070 (E_RNA) where: Base-Base interactions energy: -194.686 where: short stacking energy: -73.240 Base-Backbone interact. energy: -0.128 local terms energy: -65.164574 where: bonds (distance) C4'-P energy: -9.497 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -13.800 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: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -231.385677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.385677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.622914 (E_RNA) where: Base-Base interactions energy: -170.414 where: short stacking energy: -64.498 Base-Backbone interact. energy: 0.040 local terms energy: -61.249102 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -5.554 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: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -233.529661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.529661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.550083 (E_RNA) where: Base-Base interactions energy: -167.977 where: short stacking energy: -67.545 Base-Backbone interact. energy: -1.081 local terms energy: -64.492047 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -9.018 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -229.906944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.906944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.636229 (E_RNA) where: Base-Base interactions energy: -162.743 where: short stacking energy: -62.602 Base-Backbone interact. energy: -0.529 local terms energy: -67.363888 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -6.470 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: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -286.627595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.627595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.653088 (E_RNA) where: Base-Base interactions energy: -205.816 where: short stacking energy: -84.206 Base-Backbone interact. energy: 3.180 local terms energy: -84.016425 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.025 (S_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: 451 Temperature: 0.950000 Total energy: -282.582524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.582524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.650347 (E_RNA) where: Base-Base interactions energy: -203.972 where: short stacking energy: -82.363 Base-Backbone interact. energy: -0.070 local terms energy: -78.608597 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -16.641 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -276.625685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.625685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.846285 (E_RNA) where: Base-Base interactions energy: -191.779 where: short stacking energy: -82.469 Base-Backbone interact. energy: -0.267 local terms energy: -84.799631 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -16.430 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -275.608656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.608656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.608656 (E_RNA) where: Base-Base interactions energy: -190.343 where: short stacking energy: -77.989 Base-Backbone interact. energy: -0.760 local terms energy: -84.505293 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -18.118 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -263.739797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.739797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.783916 (E_RNA) where: Base-Base interactions energy: -186.272 where: short stacking energy: -73.008 Base-Backbone interact. energy: -0.102 local terms energy: -77.409418 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.044 (S_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: 451 Temperature: 1.150000 Total energy: -264.766310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.766310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.833559 (E_RNA) where: Base-Base interactions energy: -186.305 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.161 local terms energy: -78.367201 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -16.003 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -256.369586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.369586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.419123 (E_RNA) where: Base-Base interactions energy: -184.885 where: short stacking energy: -64.975 Base-Backbone interact. energy: -0.328 local terms energy: -71.206678 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.050 (S_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: 451 Temperature: 1.250000 Total energy: -233.402484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.402484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.583206 (E_RNA) where: Base-Base interactions energy: -166.638 where: short stacking energy: -63.403 Base-Backbone interact. energy: -1.960 local terms energy: -64.985040 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -8.629 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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -236.238619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.238619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.300793 (E_RNA) where: Base-Base interactions energy: -166.578 where: short stacking energy: -65.598 Base-Backbone interact. energy: -0.519 local terms energy: -69.204044 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -13.929 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -226.194505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.194505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341477 (E_RNA) where: Base-Base interactions energy: -176.085 where: short stacking energy: -67.139 Base-Backbone interact. energy: 2.035 local terms energy: -52.291281 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -6.078 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: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -298.052238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.052238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.102845 (E_RNA) where: Base-Base interactions energy: -210.807 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.382 local terms energy: -86.913690 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -17.815 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: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -287.839350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.839350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.852729 (E_RNA) where: Base-Base interactions energy: -203.335 where: short stacking energy: -81.661 Base-Backbone interact. energy: -0.142 local terms energy: -84.375939 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -17.194 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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -271.000795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.000795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.028241 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -73.993 Base-Backbone interact. energy: -0.324 local terms energy: -77.725350 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.027 (S_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: 452 Temperature: 1.050000 Total energy: -266.373495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.373495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.401052 (E_RNA) where: Base-Base interactions energy: -191.373 where: short stacking energy: -73.432 Base-Backbone interact. energy: 1.197 local terms energy: -76.224306 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -13.341 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -254.503830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.503830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.522816 (E_RNA) where: Base-Base interactions energy: -178.921 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.086 local terms energy: -75.515778 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -9.967 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: 452 Temperature: 1.150000 Total energy: -259.306375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.306375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.342750 (E_RNA) where: Base-Base interactions energy: -185.160 where: short stacking energy: -74.741 Base-Backbone interact. energy: -0.175 local terms energy: -74.007599 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -11.333 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -244.590846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.590846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.881458 (E_RNA) where: Base-Base interactions energy: -169.292 where: short stacking energy: -62.447 Base-Backbone interact. energy: -0.801 local terms energy: -74.787979 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -9.533 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -250.732946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.732946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.880763 (E_RNA) where: Base-Base interactions energy: -181.969 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.470 local terms energy: -68.442044 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -12.761 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -220.941028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.941028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.710335 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -63.060 Base-Backbone interact. energy: -1.106 local terms energy: -60.909541 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 1.769 (S_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: 452 Temperature: 1.350000 Total energy: -242.571541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.571541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.593192 (E_RNA) where: Base-Base interactions energy: -164.511 where: short stacking energy: -64.172 Base-Backbone interact. energy: -0.279 local terms energy: -77.803675 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -9.136 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -288.362890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.362890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.366738 (E_RNA) where: Base-Base interactions energy: -211.259 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.130 local terms energy: -76.978491 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -17.843 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -274.594712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.594712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.632452 (E_RNA) where: Base-Base interactions energy: -192.033 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.025 local terms energy: -82.574831 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -19.077 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -272.527869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.527869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.578624 (E_RNA) where: Base-Base interactions energy: -194.789 where: short stacking energy: -79.527 Base-Backbone interact. energy: -0.337 local terms energy: -77.452668 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -17.675 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: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -274.725763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.725763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.883804 (E_RNA) where: Base-Base interactions energy: -189.371 where: short stacking energy: -75.951 Base-Backbone interact. energy: -0.958 local terms energy: -84.555016 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -19.108 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: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -254.585753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.585753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.585753 (E_RNA) where: Base-Base interactions energy: -187.137 where: short stacking energy: -71.813 Base-Backbone interact. energy: 0.565 local terms energy: -68.013697 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -9.888 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: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -263.498297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.498297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.646372 (E_RNA) where: Base-Base interactions energy: -184.646 where: short stacking energy: -75.595 Base-Backbone interact. energy: 0.058 local terms energy: -79.058031 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -11.247 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -241.928891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.928891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.116343 (E_RNA) where: Base-Base interactions energy: -171.707 where: short stacking energy: -65.442 Base-Backbone interact. energy: 0.075 local terms energy: -70.484543 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -9.223 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -223.019980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.019980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.219380 (E_RNA) where: Base-Base interactions energy: -153.374 where: short stacking energy: -55.541 Base-Backbone interact. energy: -0.485 local terms energy: -69.361247 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -7.724 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -242.183318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.183318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.482325 (E_RNA) where: Base-Base interactions energy: -174.982 where: short stacking energy: -71.111 Base-Backbone interact. energy: 2.956 local terms energy: -70.456086 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -14.160 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: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -239.598202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.598202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.618499 (E_RNA) where: Base-Base interactions energy: -171.018 where: short stacking energy: -68.501 Base-Backbone interact. energy: -0.184 local terms energy: -68.416912 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -15.997 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -288.430648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.430648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.468736 (E_RNA) where: Base-Base interactions energy: -201.220 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.107 local terms energy: -87.141844 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -17.008 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: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -279.657574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.657574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.689979 (E_RNA) where: Base-Base interactions energy: -194.768 where: short stacking energy: -79.852 Base-Backbone interact. energy: -1.080 local terms energy: -83.841667 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -18.483 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -276.231804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.231804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.285383 (E_RNA) where: Base-Base interactions energy: -197.148 where: short stacking energy: -74.068 Base-Backbone interact. energy: -0.132 local terms energy: -79.005479 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -14.841 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -276.780726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.780726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.799122 (E_RNA) where: Base-Base interactions energy: -195.388 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.043 local terms energy: -81.367418 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -19.337 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -272.958055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.958055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.999626 (E_RNA) where: Base-Base interactions energy: -194.346 where: short stacking energy: -79.660 Base-Backbone interact. energy: -0.528 local terms energy: -78.125634 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -19.838 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -258.305254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.305254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.378705 (E_RNA) where: Base-Base interactions energy: -176.808 where: short stacking energy: -69.738 Base-Backbone interact. energy: -0.198 local terms energy: -81.372370 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -17.180 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -239.122267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.122267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.181906 (E_RNA) where: Base-Base interactions energy: -172.149 where: short stacking energy: -70.834 Base-Backbone interact. energy: 0.670 local terms energy: -67.703532 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -7.214 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: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -221.892453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.892453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.869378 (E_RNA) where: Base-Base interactions energy: -161.813 where: short stacking energy: -57.504 Base-Backbone interact. energy: -0.303 local terms energy: -62.753651 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 2.977 (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: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -239.800942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.800942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.091493 (E_RNA) where: Base-Base interactions energy: -176.126 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.093 local terms energy: -63.872643 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -7.055 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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -238.746661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.746661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.749427 (E_RNA) where: Base-Base interactions energy: -180.654 where: short stacking energy: -68.676 Base-Backbone interact. energy: -0.886 local terms energy: -57.208910 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -7.033 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -293.777886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.777886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.778303 (E_RNA) where: Base-Base interactions energy: -208.827 where: short stacking energy: -81.636 Base-Backbone interact. energy: -0.244 local terms energy: -84.706546 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -18.578 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -285.262401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.262401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.376862 (E_RNA) where: Base-Base interactions energy: -200.907 where: short stacking energy: -84.209 Base-Backbone interact. energy: 0.184 local terms energy: -84.653921 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -22.724 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -276.073075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.073075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.413582 (E_RNA) where: Base-Base interactions energy: -186.446 where: short stacking energy: -79.461 Base-Backbone interact. energy: -1.341 local terms energy: -88.625902 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -20.750 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -265.290908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.290908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.354850 (E_RNA) where: Base-Base interactions energy: -189.210 where: short stacking energy: -73.501 Base-Backbone interact. energy: 0.076 local terms energy: -76.219855 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -17.193 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: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -264.023378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.023378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.147977 (E_RNA) where: Base-Base interactions energy: -180.995 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.698 local terms energy: -82.455009 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -19.416 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: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -248.471499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.471499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.867183 (E_RNA) where: Base-Base interactions energy: -174.154 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.846 local terms energy: -73.867517 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -9.144 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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -253.745601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.745601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.810419 (E_RNA) where: Base-Base interactions energy: -177.388 where: short stacking energy: -75.971 Base-Backbone interact. energy: -0.024 local terms energy: -76.398478 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -15.483 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: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -244.772226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.772226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.911121 (E_RNA) where: Base-Base interactions energy: -174.947 where: short stacking energy: -66.482 Base-Backbone interact. energy: 0.548 local terms energy: -70.512306 where: bonds (distance) C4'-P energy: -8.197 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -11.595 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -215.738101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.738101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.054574 (E_RNA) where: Base-Base interactions energy: -159.359 where: short stacking energy: -59.059 Base-Backbone interact. energy: -0.237 local terms energy: -59.458253 where: bonds (distance) C4'-P energy: -7.639 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 3.316 (S_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: 455 Temperature: 1.350000 Total energy: -240.745818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.745818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.929752 (E_RNA) where: Base-Base interactions energy: -168.621 where: short stacking energy: -68.189 Base-Backbone interact. energy: -0.142 local terms energy: -72.166693 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -12.260 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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -295.512127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.512127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.535097 (E_RNA) where: Base-Base interactions energy: -203.425 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.527 local terms energy: -91.582900 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.789 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: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -285.377195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.377195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.485463 (E_RNA) where: Base-Base interactions energy: -204.139 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.035 local terms energy: -81.311636 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -18.368 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -278.817191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.817191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.887279 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.223 local terms energy: -79.453686 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -13.124 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -280.105576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.105576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.117599 (E_RNA) where: Base-Base interactions energy: -195.219 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.737 local terms energy: -84.161044 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -19.565 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -257.053760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.053760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.088866 (E_RNA) where: Base-Base interactions energy: -186.874 where: short stacking energy: -67.164 Base-Backbone interact. energy: -1.335 local terms energy: -68.879114 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -13.101 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -259.493933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.493933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.581757 (E_RNA) where: Base-Base interactions energy: -189.193 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.051 local terms energy: -70.337668 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -11.935 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: 456 Temperature: 1.200000 Total energy: -248.873788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.873788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.994484 (E_RNA) where: Base-Base interactions energy: -180.036 where: short stacking energy: -71.394 Base-Backbone interact. energy: 0.633 local terms energy: -69.591794 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -8.920 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: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -249.958815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.958815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.127266 (E_RNA) where: Base-Base interactions energy: -180.654 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.307 local terms energy: -69.166100 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -15.288 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -247.014705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.014705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.423676 (E_RNA) where: Base-Base interactions energy: -172.521 where: short stacking energy: -69.730 Base-Backbone interact. energy: -1.185 local terms energy: -73.718202 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -13.209 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: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -213.827946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.827946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.147974 (E_RNA) where: Base-Base interactions energy: -160.796 where: short stacking energy: -61.145 Base-Backbone interact. energy: 4.104 local terms energy: -67.455788 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 10.320 (S_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: 457 Temperature: 0.900000 Total energy: -286.483702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.483702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.493658 (E_RNA) where: Base-Base interactions energy: -198.844 where: short stacking energy: -85.380 Base-Backbone interact. energy: 0.259 local terms energy: -87.908484 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.010 (S_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: 457 Temperature: 0.950000 Total energy: -281.144802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.144802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.196165 (E_RNA) where: Base-Base interactions energy: -198.680 where: short stacking energy: -78.594 Base-Backbone interact. energy: -0.749 local terms energy: -81.766893 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -14.453 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -278.490733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.490733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.555188 (E_RNA) where: Base-Base interactions energy: -201.402 where: short stacking energy: -78.403 Base-Backbone interact. energy: 0.423 local terms energy: -77.575880 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -15.055 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -256.438101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.438101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.472900 (E_RNA) where: Base-Base interactions energy: -182.301 where: short stacking energy: -71.309 Base-Backbone interact. energy: -0.700 local terms energy: -73.471177 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -11.957 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -270.758182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.758182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.790569 (E_RNA) where: Base-Base interactions energy: -197.959 where: short stacking energy: -76.644 Base-Backbone interact. energy: -0.218 local terms energy: -72.613599 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -16.845 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: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -268.485762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.510574 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -77.249 Base-Backbone interact. energy: -0.072 local terms energy: -73.897056 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.025 (S_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: 457 Temperature: 1.200000 Total energy: -258.647940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.647940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.734497 (E_RNA) where: Base-Base interactions energy: -181.938 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.114 local terms energy: -76.682168 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -12.017 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -255.144868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.144868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.198921 (E_RNA) where: Base-Base interactions energy: -184.587 where: short stacking energy: -67.835 Base-Backbone interact. energy: 0.455 local terms energy: -71.066745 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -10.201 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -239.730563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.730563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.856405 (E_RNA) where: Base-Base interactions energy: -173.573 where: short stacking energy: -62.871 Base-Backbone interact. energy: -1.094 local terms energy: -65.189483 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -9.997 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: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -223.791036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.791036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.024536 (E_RNA) where: Base-Base interactions energy: -165.087 where: short stacking energy: -58.899 Base-Backbone interact. energy: 0.250 local terms energy: -59.187800 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -6.806 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: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -293.702600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.702600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.751314 (E_RNA) where: Base-Base interactions energy: -209.335 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.695 local terms energy: -83.720861 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.049 (S_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: 458 Temperature: 0.950000 Total energy: -292.677143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.677143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.677143 (E_RNA) where: Base-Base interactions energy: -205.461 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.589 local terms energy: -86.627333 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -19.836 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -286.699692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.699692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.754786 (E_RNA) where: Base-Base interactions energy: -198.538 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.197 local terms energy: -88.019436 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -19.518 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -259.889822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.889822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.028972 (E_RNA) where: Base-Base interactions energy: -182.598 where: short stacking energy: -68.667 Base-Backbone interact. energy: -1.246 local terms energy: -76.185378 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -11.843 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -267.443546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.443546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.549141 (E_RNA) where: Base-Base interactions energy: -194.355 where: short stacking energy: -77.594 Base-Backbone interact. energy: -1.054 local terms energy: -72.140208 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -15.278 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: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -264.086598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.086598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.253979 (E_RNA) where: Base-Base interactions energy: -180.659 where: short stacking energy: -70.335 Base-Backbone interact. energy: 0.107 local terms energy: -83.701755 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -14.190 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -257.983699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.983699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.007178 (E_RNA) where: Base-Base interactions energy: -184.192 where: short stacking energy: -72.102 Base-Backbone interact. energy: -0.693 local terms energy: -73.122755 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -15.739 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -241.255967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.255967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.407346 (E_RNA) where: Base-Base interactions energy: -176.489 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.186 local terms energy: -64.731909 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -8.640 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -247.337925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.337925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.693612 (E_RNA) where: Base-Base interactions energy: -184.991 where: short stacking energy: -69.472 Base-Backbone interact. energy: -0.196 local terms energy: -62.506863 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -9.841 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -221.321643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.321643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.354910 (E_RNA) where: Base-Base interactions energy: -150.972 where: short stacking energy: -53.408 Base-Backbone interact. energy: 0.022 local terms energy: -70.405036 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -7.241 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -288.575479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.575479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.637384 (E_RNA) where: Base-Base interactions energy: -202.876 where: short stacking energy: -84.324 Base-Backbone interact. energy: -0.115 local terms energy: -85.645895 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -14.607 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: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -286.391903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.391903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.392031 (E_RNA) where: Base-Base interactions energy: -201.326 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.439 local terms energy: -84.626173 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -16.923 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -281.166052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.166052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.184216 (E_RNA) where: Base-Base interactions energy: -197.544 where: short stacking energy: -78.024 Base-Backbone interact. energy: -0.654 local terms energy: -82.985874 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -17.166 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -256.712591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.712591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.858174 (E_RNA) where: Base-Base interactions energy: -192.470 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.036 local terms energy: -64.352251 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -13.652 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: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -272.013209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.013209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.156091 (E_RNA) where: Base-Base interactions energy: -189.756 where: short stacking energy: -79.814 Base-Backbone interact. energy: -0.592 local terms energy: -81.807815 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -15.654 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -262.729903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.729903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.765862 (E_RNA) where: Base-Base interactions energy: -188.465 where: short stacking energy: -77.393 Base-Backbone interact. energy: -0.361 local terms energy: -73.939481 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -17.981 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: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -249.462560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.462560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.557396 (E_RNA) where: Base-Base interactions energy: -179.152 where: short stacking energy: -73.585 Base-Backbone interact. energy: -0.223 local terms energy: -70.182420 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -4.307 tors. eta vs tors. theta energy: -10.401 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: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -245.195948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.195948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.263147 (E_RNA) where: Base-Base interactions energy: -176.621 where: short stacking energy: -67.569 Base-Backbone interact. energy: 0.810 local terms energy: -69.452518 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -11.389 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -239.064097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.064097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.172030 (E_RNA) where: Base-Base interactions energy: -173.650 where: short stacking energy: -69.617 Base-Backbone interact. energy: -0.382 local terms energy: -65.140601 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -12.438 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -228.359158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.359158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.411419 (E_RNA) where: Base-Base interactions energy: -158.917 where: short stacking energy: -60.134 Base-Backbone interact. energy: -0.238 local terms energy: -69.255997 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -10.858 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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -284.757943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.757943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.907347 (E_RNA) where: Base-Base interactions energy: -201.388 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.370 local terms energy: -83.150305 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -18.365 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: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -294.539258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.539258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.543740 (E_RNA) where: Base-Base interactions energy: -207.204 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.883 local terms energy: -86.456979 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -17.206 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -262.971481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.971481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.019166 (E_RNA) where: Base-Base interactions energy: -191.305 where: short stacking energy: -75.112 Base-Backbone interact. energy: -1.338 local terms energy: -70.376614 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -13.045 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -269.581662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.581662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.715798 (E_RNA) where: Base-Base interactions energy: -195.354 where: short stacking energy: -81.320 Base-Backbone interact. energy: -0.273 local terms energy: -74.089570 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -7.386 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -20.302 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -270.999628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.999628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.001647 (E_RNA) where: Base-Base interactions energy: -196.582 where: short stacking energy: -76.513 Base-Backbone interact. energy: 0.041 local terms energy: -74.460669 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.002 (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: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -257.554754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.554754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.600237 (E_RNA) where: Base-Base interactions energy: -183.084 where: short stacking energy: -71.476 Base-Backbone interact. energy: 0.986 local terms energy: -75.502642 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -10.390 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -256.327540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.327540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.592475 (E_RNA) where: Base-Base interactions energy: -185.024 where: short stacking energy: -75.425 Base-Backbone interact. energy: 0.364 local terms energy: -71.932221 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -12.145 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -236.368410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.368410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.379592 (E_RNA) where: Base-Base interactions energy: -165.256 where: short stacking energy: -58.463 Base-Backbone interact. energy: -1.084 local terms energy: -70.039880 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -8.323 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -245.488522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.488522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.723538 (E_RNA) where: Base-Base interactions energy: -183.135 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.050 local terms energy: -62.538603 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -12.641 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -229.424423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.424423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.514349 (E_RNA) where: Base-Base interactions energy: -163.430 where: short stacking energy: -66.619 Base-Backbone interact. energy: -1.049 local terms energy: -65.035653 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -11.741 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -293.867462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.867462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.970758 (E_RNA) where: Base-Base interactions energy: -202.159 where: short stacking energy: -83.041 Base-Backbone interact. energy: -0.222 local terms energy: -91.589845 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.103 (S_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: 461 Temperature: 0.950000 Total energy: -281.897549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.897549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.034442 (E_RNA) where: Base-Base interactions energy: -203.627 where: short stacking energy: -84.011 Base-Backbone interact. energy: -0.129 local terms energy: -78.278962 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -17.731 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -266.316898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.316898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.506502 (E_RNA) where: Base-Base interactions energy: -189.979 where: short stacking energy: -76.905 Base-Backbone interact. energy: -0.896 local terms energy: -75.630916 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -11.947 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -265.118433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.118433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.146458 (E_RNA) where: Base-Base interactions energy: -185.509 where: short stacking energy: -74.378 Base-Backbone interact. energy: 1.368 local terms energy: -81.005121 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -15.730 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -267.449019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.449019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.552321 (E_RNA) where: Base-Base interactions energy: -191.031 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.130 local terms energy: -76.391721 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.103 (S_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: 461 Temperature: 1.150000 Total energy: -261.121783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.121783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.337710 (E_RNA) where: Base-Base interactions energy: -186.533 where: short stacking energy: -75.757 Base-Backbone interact. energy: 3.111 local terms energy: -77.915308 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -17.773 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: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -250.162387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.162387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.227329 (E_RNA) where: Base-Base interactions energy: -180.374 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.078 local terms energy: -69.775404 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -12.181 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -250.097602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.097602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.175361 (E_RNA) where: Base-Base interactions energy: -180.071 where: short stacking energy: -68.731 Base-Backbone interact. energy: 0.562 local terms energy: -70.665764 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -12.262 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -238.543929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.543929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.763073 (E_RNA) where: Base-Base interactions energy: -171.582 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.476 local terms energy: -66.705628 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -10.252 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -229.077412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.117018 (E_RNA) where: Base-Base interactions energy: -166.761 where: short stacking energy: -58.880 Base-Backbone interact. energy: 0.209 local terms energy: -62.564984 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -8.636 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -295.520980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.520980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.548105 (E_RNA) where: Base-Base interactions energy: -208.375 where: short stacking energy: -83.571 Base-Backbone interact. energy: 0.555 local terms energy: -87.728543 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.027 (S_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: 462 Temperature: 0.950000 Total energy: -281.178910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.178910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.211901 (E_RNA) where: Base-Base interactions energy: -202.052 where: short stacking energy: -80.844 Base-Backbone interact. energy: -0.687 local terms energy: -78.472654 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -14.039 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: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -285.592013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.617429 (E_RNA) where: Base-Base interactions energy: -202.791 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.142 local terms energy: -82.683999 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.025 (S_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: 462 Temperature: 1.050000 Total energy: -264.272673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.272673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.585823 (E_RNA) where: Base-Base interactions energy: -191.615 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.044 local terms energy: -72.927372 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -12.837 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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -260.096053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.096053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.201817 (E_RNA) where: Base-Base interactions energy: -191.188 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.137 local terms energy: -68.876863 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -14.623 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -267.294831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.294831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.465913 (E_RNA) where: Base-Base interactions energy: -188.602 where: short stacking energy: -69.211 Base-Backbone interact. energy: -0.116 local terms energy: -78.748194 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -15.505 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: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -252.160404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.160404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.382884 (E_RNA) where: Base-Base interactions energy: -175.937 where: short stacking energy: -77.178 Base-Backbone interact. energy: -0.421 local terms energy: -76.024231 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -15.765 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -246.902874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.902874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.973835 (E_RNA) where: Base-Base interactions energy: -180.147 where: short stacking energy: -69.674 Base-Backbone interact. energy: 1.225 local terms energy: -68.051227 where: bonds (distance) C4'-P energy: -8.220 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -15.338 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: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -234.863340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.863340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.048424 (E_RNA) where: Base-Base interactions energy: -174.305 where: short stacking energy: -67.195 Base-Backbone interact. energy: 0.131 local terms energy: -60.873905 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -11.164 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: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -236.605787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.605787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.942678 (E_RNA) where: Base-Base interactions energy: -182.384 where: short stacking energy: -71.047 Base-Backbone interact. energy: 0.607 local terms energy: -55.165633 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -10.558 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -289.947964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.947964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.102715 (E_RNA) where: Base-Base interactions energy: -208.144 where: short stacking energy: -82.448 Base-Backbone interact. energy: -0.252 local terms energy: -81.706122 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -14.325 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -278.932945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.932945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.016074 (E_RNA) where: Base-Base interactions energy: -201.429 where: short stacking energy: -77.970 Base-Backbone interact. energy: -0.189 local terms energy: -77.398144 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -16.242 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: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -278.836108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.836108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.870090 (E_RNA) where: Base-Base interactions energy: -195.119 where: short stacking energy: -77.961 Base-Backbone interact. energy: 0.132 local terms energy: -83.883094 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -16.548 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: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -269.317376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.317376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.466380 (E_RNA) where: Base-Base interactions energy: -185.721 where: short stacking energy: -71.147 Base-Backbone interact. energy: -0.160 local terms energy: -83.585011 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -16.309 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: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -252.214655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.214655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.276131 (E_RNA) where: Base-Base interactions energy: -181.454 where: short stacking energy: -68.973 Base-Backbone interact. energy: -0.444 local terms energy: -70.377714 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -8.326 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: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -270.779397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.779397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.881581 (E_RNA) where: Base-Base interactions energy: -192.347 where: short stacking energy: -79.931 Base-Backbone interact. energy: -0.773 local terms energy: -77.761375 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -20.761 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: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -262.059434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.059434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.094074 (E_RNA) where: Base-Base interactions energy: -185.122 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.703 local terms energy: -76.268994 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -15.077 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: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -246.544214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.544214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.693793 (E_RNA) where: Base-Base interactions energy: -181.025 where: short stacking energy: -79.265 Base-Backbone interact. energy: -0.672 local terms energy: -64.996301 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -16.088 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -239.193686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.193686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.224503 (E_RNA) where: Base-Base interactions energy: -171.787 where: short stacking energy: -67.564 Base-Backbone interact. energy: 4.078 local terms energy: -71.515465 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -11.508 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: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -233.792421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.792421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.133330 (E_RNA) where: Base-Base interactions energy: -161.448 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.433 local terms energy: -72.252306 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -13.240 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: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -282.498908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.498908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.540601 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.511 local terms energy: -84.418472 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -16.100 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: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -294.215839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.215839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.267259 (E_RNA) where: Base-Base interactions energy: -203.821 where: short stacking energy: -85.650 Base-Backbone interact. energy: -0.687 local terms energy: -89.759617 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -19.051 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: 464 Temperature: 1.000000 Total energy: -286.693815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.693815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.717069 (E_RNA) where: Base-Base interactions energy: -214.352 where: short stacking energy: -84.532 Base-Backbone interact. energy: -0.145 local terms energy: -72.219650 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -14.492 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -270.596458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684702 (E_RNA) where: Base-Base interactions energy: -202.465 where: short stacking energy: -84.541 Base-Backbone interact. energy: -0.150 local terms energy: -68.070074 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -17.881 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -259.273022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.273022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.368710 (E_RNA) where: Base-Base interactions energy: -182.933 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.892 local terms energy: -75.544130 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -16.055 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -248.168096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.168096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.310097 (E_RNA) where: Base-Base interactions energy: -179.206 where: short stacking energy: -68.687 Base-Backbone interact. energy: -0.658 local terms energy: -68.445826 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -9.016 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: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -250.648129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.648129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.694251 (E_RNA) where: Base-Base interactions energy: -178.930 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.716 local terms energy: -71.048426 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -13.422 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -256.541987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.541987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.688652 (E_RNA) where: Base-Base interactions energy: -184.131 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.112 local terms energy: -72.445669 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -10.962 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: 464 Temperature: 1.300000 Total energy: -244.035787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.035787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.110547 (E_RNA) where: Base-Base interactions energy: -177.465 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.585 local terms energy: -66.059951 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -7.657 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -231.678071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.678071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.084492 (E_RNA) where: Base-Base interactions energy: -168.646 where: short stacking energy: -63.098 Base-Backbone interact. energy: -0.416 local terms energy: -63.022225 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -6.845 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -282.640112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.640112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.640112 (E_RNA) where: Base-Base interactions energy: -198.229 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.765 local terms energy: -83.646257 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -16.185 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -288.881262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.881262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.980885 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -79.173 Base-Backbone interact. energy: -0.224 local terms energy: -86.715257 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -16.969 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -280.402082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.402082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.546206 (E_RNA) where: Base-Base interactions energy: -202.259 where: short stacking energy: -78.503 Base-Backbone interact. energy: -0.207 local terms energy: -78.079740 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -16.120 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: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -276.088477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.088477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.127219 (E_RNA) where: Base-Base interactions energy: -191.913 where: short stacking energy: -75.542 Base-Backbone interact. energy: -1.834 local terms energy: -82.379940 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -18.386 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: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -270.042315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.042315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.229159 (E_RNA) where: Base-Base interactions energy: -187.723 where: short stacking energy: -75.320 Base-Backbone interact. energy: -1.678 local terms energy: -80.827870 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -15.206 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -261.958964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.958964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.064926 (E_RNA) where: Base-Base interactions energy: -190.017 where: short stacking energy: -65.800 Base-Backbone interact. energy: 0.308 local terms energy: -72.355170 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -15.780 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -241.359034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.359034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.370892 (E_RNA) where: Base-Base interactions energy: -172.239 where: short stacking energy: -62.815 Base-Backbone interact. energy: 3.434 local terms energy: -72.565465 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -12.134 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: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -265.390201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.390201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.416262 (E_RNA) where: Base-Base interactions energy: -194.584 where: short stacking energy: -82.363 Base-Backbone interact. energy: -0.305 local terms energy: -70.526476 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -18.807 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: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -227.196746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.196746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.308975 (E_RNA) where: Base-Base interactions energy: -166.536 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.681 local terms energy: -60.091520 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -7.939 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -235.766391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.766391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.812230 (E_RNA) where: Base-Base interactions energy: -174.481 where: short stacking energy: -67.122 Base-Backbone interact. energy: -1.467 local terms energy: -59.863955 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -9.817 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -282.430808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.430808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.461713 (E_RNA) where: Base-Base interactions energy: -206.579 where: short stacking energy: -81.946 Base-Backbone interact. energy: -1.014 local terms energy: -74.868322 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -15.236 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: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -286.130612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.130612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.225222 (E_RNA) where: Base-Base interactions energy: -203.058 where: short stacking energy: -81.201 Base-Backbone interact. energy: -1.152 local terms energy: -82.015102 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -16.040 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -293.490833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.490833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.511394 (E_RNA) where: Base-Base interactions energy: -206.913 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.944 local terms energy: -85.654527 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -16.912 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: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -271.374015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.374015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.500342 (E_RNA) where: Base-Base interactions energy: -184.722 where: short stacking energy: -76.897 Base-Backbone interact. energy: 0.800 local terms energy: -87.577783 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -15.271 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: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -254.567636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.567636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.658201 (E_RNA) where: Base-Base interactions energy: -171.202 where: short stacking energy: -65.794 Base-Backbone interact. energy: -1.160 local terms energy: -82.295974 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -17.940 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: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -264.312493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.312493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.524175 (E_RNA) where: Base-Base interactions energy: -185.174 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.543 local terms energy: -78.807189 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -15.312 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: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -241.300986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.300986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.828238 (E_RNA) where: Base-Base interactions energy: -174.703 where: short stacking energy: -71.243 Base-Backbone interact. energy: -0.287 local terms energy: -66.838238 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -12.542 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: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -237.302932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.302932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.544834 (E_RNA) where: Base-Base interactions energy: -170.748 where: short stacking energy: -62.327 Base-Backbone interact. energy: -0.563 local terms energy: -66.233537 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -9.163 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: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -237.025630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.025630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.120695 (E_RNA) where: Base-Base interactions energy: -172.545 where: short stacking energy: -59.932 Base-Backbone interact. energy: -0.001 local terms energy: -64.574514 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -5.372 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -230.600327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.600327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.745597 (E_RNA) where: Base-Base interactions energy: -157.406 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.109 local terms energy: -73.230703 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -10.246 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -276.902976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.902976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.977908 (E_RNA) where: Base-Base interactions energy: -196.497 where: short stacking energy: -78.643 Base-Backbone interact. energy: -0.753 local terms energy: -79.727904 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -13.877 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: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -279.900688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.900688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.916020 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -74.921 Base-Backbone interact. energy: -0.286 local terms energy: -83.028740 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.015 (S_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: 467 Temperature: 1.000000 Total energy: -276.969778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.969778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.120752 (E_RNA) where: Base-Base interactions energy: -193.206 where: short stacking energy: -78.973 Base-Backbone interact. energy: -0.161 local terms energy: -83.752963 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -18.773 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -270.322082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.322082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.436023 (E_RNA) where: Base-Base interactions energy: -195.595 where: short stacking energy: -80.280 Base-Backbone interact. energy: -0.260 local terms energy: -74.581100 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -15.845 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -258.126092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.126092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.292779 (E_RNA) where: Base-Base interactions energy: -181.548 where: short stacking energy: -71.800 Base-Backbone interact. energy: -0.409 local terms energy: -76.335999 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -14.782 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: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -262.201856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.201856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.365151 (E_RNA) where: Base-Base interactions energy: -193.393 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.142 local terms energy: -68.829846 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -18.201 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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -257.769698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.769698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.894691 (E_RNA) where: Base-Base interactions energy: -180.831 where: short stacking energy: -67.332 Base-Backbone interact. energy: -0.727 local terms energy: -76.336494 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -15.068 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -253.181644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.181644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.224588 (E_RNA) where: Base-Base interactions energy: -182.721 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.238 local terms energy: -70.264894 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -14.843 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: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -235.386255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.386255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.592961 (E_RNA) where: Base-Base interactions energy: -170.204 where: short stacking energy: -63.098 Base-Backbone interact. energy: -1.162 local terms energy: -64.227107 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -7.652 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -223.189353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.525349 (E_RNA) where: Base-Base interactions energy: -157.029 where: short stacking energy: -64.261 Base-Backbone interact. energy: 0.686 local terms energy: -67.182052 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -8.777 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -293.017654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.017654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.074602 (E_RNA) where: Base-Base interactions energy: -204.028 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.251 local terms energy: -88.795662 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -21.929 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -272.766936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.766936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.778022 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -81.678 Base-Backbone interact. energy: 0.670 local terms energy: -81.352935 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -17.350 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: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -270.557600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.557600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.682551 (E_RNA) where: Base-Base interactions energy: -190.638 where: short stacking energy: -78.553 Base-Backbone interact. energy: -0.731 local terms energy: -79.313730 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -15.134 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -275.934130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.934130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.017676 (E_RNA) where: Base-Base interactions energy: -192.854 where: short stacking energy: -73.849 Base-Backbone interact. energy: -0.351 local terms energy: -82.812990 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -15.310 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: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -272.844670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.844670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.181461 (E_RNA) where: Base-Base interactions energy: -191.429 where: short stacking energy: -79.044 Base-Backbone interact. energy: -0.094 local terms energy: -81.658088 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -17.717 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -259.887488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.887488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.956439 (E_RNA) where: Base-Base interactions energy: -190.044 where: short stacking energy: -74.885 Base-Backbone interact. energy: -0.658 local terms energy: -69.253606 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -15.064 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -255.039542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.039542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.276779 (E_RNA) where: Base-Base interactions energy: -180.555 where: short stacking energy: -72.387 Base-Backbone interact. energy: -0.208 local terms energy: -74.513604 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -17.370 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -251.472777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.472777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.601936 (E_RNA) where: Base-Base interactions energy: -175.658 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.463 local terms energy: -75.481178 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -10.201 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -233.118074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.118074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.492444 (E_RNA) where: Base-Base interactions energy: -170.970 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.550 local terms energy: -61.972599 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -8.847 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -236.241234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.241234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.500746 (E_RNA) where: Base-Base interactions energy: -169.483 where: short stacking energy: -72.011 Base-Backbone interact. energy: -0.714 local terms energy: -66.303913 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -11.718 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -298.198840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.198840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.231803 (E_RNA) where: Base-Base interactions energy: -210.156 where: short stacking energy: -86.056 Base-Backbone interact. energy: 2.979 local terms energy: -91.054663 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -21.338 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -278.869151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.869151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.876997 (E_RNA) where: Base-Base interactions energy: -192.454 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.314 local terms energy: -86.109440 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -15.894 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -282.930082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.930082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.091101 (E_RNA) where: Base-Base interactions energy: -196.912 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.614 local terms energy: -85.564496 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -18.943 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: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -269.723896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.723896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.888373 (E_RNA) where: Base-Base interactions energy: -192.070 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.298 local terms energy: -77.519715 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -15.826 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: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -268.903056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.903056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.977689 (E_RNA) where: Base-Base interactions energy: -193.386 where: short stacking energy: -72.806 Base-Backbone interact. energy: -0.076 local terms energy: -75.515022 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -15.937 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: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -256.759050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.759050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.906271 (E_RNA) where: Base-Base interactions energy: -176.305 where: short stacking energy: -67.593 Base-Backbone interact. energy: -0.402 local terms energy: -80.198763 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -12.134 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: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -258.609436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.609436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.992595 (E_RNA) where: Base-Base interactions energy: -176.349 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.839 local terms energy: -81.804165 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -21.541 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -249.407359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.407359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.454203 (E_RNA) where: Base-Base interactions energy: -176.440 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.214 local terms energy: -72.799999 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -16.774 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -233.029597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.029597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.381771 (E_RNA) where: Base-Base interactions energy: -165.237 where: short stacking energy: -65.242 Base-Backbone interact. energy: 1.779 local terms energy: -69.923690 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -7.764 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -222.623115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.623115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.790156 (E_RNA) where: Base-Base interactions energy: -165.858 where: short stacking energy: -61.605 Base-Backbone interact. energy: -0.802 local terms energy: -56.130212 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -8.780 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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -294.980447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.980447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059494 (E_RNA) where: Base-Base interactions energy: -204.541 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.069 local terms energy: -90.449140 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -18.088 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -284.103553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.103553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.176650 (E_RNA) where: Base-Base interactions energy: -197.706 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.921 local terms energy: -85.549885 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -16.770 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -270.984087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.984087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.213322 (E_RNA) where: Base-Base interactions energy: -191.904 where: short stacking energy: -80.641 Base-Backbone interact. energy: -0.805 local terms energy: -78.504533 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -13.072 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: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -266.084697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.084697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.271820 (E_RNA) where: Base-Base interactions energy: -189.077 where: short stacking energy: -77.357 Base-Backbone interact. energy: -0.833 local terms energy: -76.362290 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -20.540 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -262.861699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.861699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.882175 (E_RNA) where: Base-Base interactions energy: -183.883 where: short stacking energy: -71.260 Base-Backbone interact. energy: -0.151 local terms energy: -78.847723 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -15.907 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -254.800201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.800201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.270671 (E_RNA) where: Base-Base interactions energy: -169.444 where: short stacking energy: -72.916 Base-Backbone interact. energy: -0.433 local terms energy: -85.393218 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -15.148 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -269.734340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.734340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.793650 (E_RNA) where: Base-Base interactions energy: -184.527 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.411 local terms energy: -84.856274 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -17.256 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: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -248.208378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.208378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.245721 (E_RNA) where: Base-Base interactions energy: -180.240 where: short stacking energy: -69.131 Base-Backbone interact. energy: -0.059 local terms energy: -67.946500 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.037 (S_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: 470 Temperature: 1.300000 Total energy: -233.568581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.568581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.871321 (E_RNA) where: Base-Base interactions energy: -171.205 where: short stacking energy: -62.001 Base-Backbone interact. energy: 0.119 local terms energy: -62.784838 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -8.388 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: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -224.193735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.193735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.486299 (E_RNA) where: Base-Base interactions energy: -159.318 where: short stacking energy: -54.534 Base-Backbone interact. energy: 0.785 local terms energy: -65.952977 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -4.537 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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -295.670249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.670249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.721533 (E_RNA) where: Base-Base interactions energy: -210.957 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.401 local terms energy: -84.363347 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -19.950 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -284.563028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.563028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.607336 (E_RNA) where: Base-Base interactions energy: -205.529 where: short stacking energy: -85.791 Base-Backbone interact. energy: -0.375 local terms energy: -78.703362 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.044 (S_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: 471 Temperature: 1.000000 Total energy: -275.770216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.770216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.917932 (E_RNA) where: Base-Base interactions energy: -192.752 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.030 local terms energy: -83.135746 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -15.931 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -276.349807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.349807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.452449 (E_RNA) where: Base-Base interactions energy: -193.561 where: short stacking energy: -80.617 Base-Backbone interact. energy: 0.426 local terms energy: -83.317585 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.103 (S_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: 471 Temperature: 1.100000 Total energy: -265.370208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.370208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.465616 (E_RNA) where: Base-Base interactions energy: -186.450 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.266 local terms energy: -78.749612 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -10.800 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: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -256.381852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.381852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.523856 (E_RNA) where: Base-Base interactions energy: -185.891 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.223 local terms energy: -70.409684 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -11.749 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: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -247.623330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.623330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.928079 (E_RNA) where: Base-Base interactions energy: -184.781 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.375 local terms energy: -62.772200 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -9.433 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: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -244.170212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.170212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.240609 (E_RNA) where: Base-Base interactions energy: -177.438 where: short stacking energy: -69.494 Base-Backbone interact. energy: 0.177 local terms energy: -66.979858 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -10.008 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -242.812380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.812380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.058115 (E_RNA) where: Base-Base interactions energy: -176.120 where: short stacking energy: -67.329 Base-Backbone interact. energy: 1.684 local terms energy: -68.622970 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -17.811 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -240.667960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.667960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.911557 (E_RNA) where: Base-Base interactions energy: -181.144 where: short stacking energy: -61.754 Base-Backbone interact. energy: -0.400 local terms energy: -59.367215 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -6.991 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -287.680294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.680294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.863398 (E_RNA) where: Base-Base interactions energy: -196.798 where: short stacking energy: -80.052 Base-Backbone interact. energy: -1.942 local terms energy: -89.123315 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -17.181 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: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -278.067801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.067801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.231290 (E_RNA) where: Base-Base interactions energy: -189.756 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.144 local terms energy: -88.330631 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -18.354 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -274.887392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.887392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.898768 (E_RNA) where: Base-Base interactions energy: -189.180 where: short stacking energy: -77.177 Base-Backbone interact. energy: 1.045 local terms energy: -86.764335 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -19.133 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -272.335861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.335861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.397120 (E_RNA) where: Base-Base interactions energy: -195.296 where: short stacking energy: -82.409 Base-Backbone interact. energy: -0.366 local terms energy: -76.735077 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -16.674 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -268.964707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.964707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.040415 (E_RNA) where: Base-Base interactions energy: -189.298 where: short stacking energy: -76.204 Base-Backbone interact. energy: -0.468 local terms energy: -79.274197 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.076 (S_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: 472 Temperature: 1.150000 Total energy: -263.799855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.799855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799855 (E_RNA) where: Base-Base interactions energy: -186.165 where: short stacking energy: -66.602 Base-Backbone interact. energy: -0.241 local terms energy: -77.393402 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -11.223 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: 472 Temperature: 1.200000 Total energy: -245.416438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.416438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.755461 (E_RNA) where: Base-Base interactions energy: -177.456 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.751 local terms energy: -67.548382 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -13.110 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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -250.819248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.819248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.825064 (E_RNA) where: Base-Base interactions energy: -182.161 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.970 local terms energy: -67.694974 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.006 (S_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: 472 Temperature: 1.300000 Total energy: -220.204832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.204832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.330935 (E_RNA) where: Base-Base interactions energy: -167.656 where: short stacking energy: -61.588 Base-Backbone interact. energy: -0.197 local terms energy: -52.478555 where: bonds (distance) C4'-P energy: -0.709 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -10.602 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: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -237.821729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.821729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.183071 (E_RNA) where: Base-Base interactions energy: -169.260 where: short stacking energy: -68.274 Base-Backbone interact. energy: 1.536 local terms energy: -70.459297 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -11.720 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: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -286.147710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.147710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.189764 (E_RNA) where: Base-Base interactions energy: -201.517 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.045 local terms energy: -84.628567 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -15.094 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: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -281.538171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.538171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.538277 (E_RNA) where: Base-Base interactions energy: -202.173 where: short stacking energy: -82.637 Base-Backbone interact. energy: -0.150 local terms energy: -79.214792 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -16.837 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -277.155743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.155743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.328380 (E_RNA) where: Base-Base interactions energy: -194.896 where: short stacking energy: -79.517 Base-Backbone interact. energy: 2.280 local terms energy: -84.712452 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -13.687 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: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -257.590708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.590708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.612657 (E_RNA) where: Base-Base interactions energy: -182.630 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.432 local terms energy: -74.549981 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -14.006 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -265.983765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.983765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.014059 (E_RNA) where: Base-Base interactions energy: -187.611 where: short stacking energy: -79.197 Base-Backbone interact. energy: -0.290 local terms energy: -78.112479 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -13.558 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -261.655127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.655127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.699311 (E_RNA) where: Base-Base interactions energy: -189.498 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.266 local terms energy: -71.934527 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.044 (S_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: 473 Temperature: 1.200000 Total energy: -235.468907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.468907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.940375 (E_RNA) where: Base-Base interactions energy: -165.320 where: short stacking energy: -71.340 Base-Backbone interact. energy: 0.331 local terms energy: -70.950820 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -10.134 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -228.298935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.298935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.367479 (E_RNA) where: Base-Base interactions energy: -165.227 where: short stacking energy: -60.525 Base-Backbone interact. energy: -0.680 local terms energy: -62.460006 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -9.359 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -245.119210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.119210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.407173 (E_RNA) where: Base-Base interactions energy: -174.755 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.015 local terms energy: -70.636706 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -14.628 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: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -235.039365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.065564 (E_RNA) where: Base-Base interactions energy: -166.399 where: short stacking energy: -63.215 Base-Backbone interact. energy: -0.157 local terms energy: -68.509871 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -12.773 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: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -286.664417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.664417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.664417 (E_RNA) where: Base-Base interactions energy: -202.924 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.005 local terms energy: -83.735479 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -16.224 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -292.780964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.780964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.925661 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.133 local terms energy: -86.353305 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -17.549 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: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -281.378263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.378263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.405895 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.155 local terms energy: -78.836084 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -16.074 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: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -269.272920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.272920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.326252 (E_RNA) where: Base-Base interactions energy: -186.231 where: short stacking energy: -76.135 Base-Backbone interact. energy: -0.154 local terms energy: -82.941691 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -18.439 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -254.430582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.430582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.540036 (E_RNA) where: Base-Base interactions energy: -185.716 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.322 local terms energy: -68.502388 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -9.563 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: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -249.401115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.401115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.501977 (E_RNA) where: Base-Base interactions energy: -173.338 where: short stacking energy: -66.501 Base-Backbone interact. energy: -0.839 local terms energy: -75.325047 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -14.052 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -238.707424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.707424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.858559 (E_RNA) where: Base-Base interactions energy: -168.315 where: short stacking energy: -64.872 Base-Backbone interact. energy: 0.567 local terms energy: -71.110781 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -8.520 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: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -241.511630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.511630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.713466 (E_RNA) where: Base-Base interactions energy: -171.026 where: short stacking energy: -66.793 Base-Backbone interact. energy: -0.282 local terms energy: -70.405407 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -11.413 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -249.786942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.786942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.924704 (E_RNA) where: Base-Base interactions energy: -182.229 where: short stacking energy: -76.526 Base-Backbone interact. energy: -0.515 local terms energy: -67.181043 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -11.998 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -235.990622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.990622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.101803 (E_RNA) where: Base-Base interactions energy: -166.574 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.443 local terms energy: -69.084747 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -9.406 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -285.242254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.242254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.242254 (E_RNA) where: Base-Base interactions energy: -201.349 where: short stacking energy: -80.249 Base-Backbone interact. energy: -0.446 local terms energy: -83.447246 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -12.893 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -290.788325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.788325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.830056 (E_RNA) where: Base-Base interactions energy: -206.960 where: short stacking energy: -86.960 Base-Backbone interact. energy: -0.028 local terms energy: -83.842032 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -18.754 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: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -274.675692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.675692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.963759 (E_RNA) where: Base-Base interactions energy: -194.132 where: short stacking energy: -83.385 Base-Backbone interact. energy: -0.118 local terms energy: -80.714059 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -16.765 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: 475 Temperature: 1.050000 Total energy: -268.245973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.245973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.328802 (E_RNA) where: Base-Base interactions energy: -190.580 where: short stacking energy: -76.509 Base-Backbone interact. energy: -0.016 local terms energy: -77.732383 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -13.336 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: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -268.281758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.281758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.387953 (E_RNA) where: Base-Base interactions energy: -191.054 where: short stacking energy: -72.114 Base-Backbone interact. energy: 0.571 local terms energy: -77.904738 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -14.504 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: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -270.149965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.149965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.260594 (E_RNA) where: Base-Base interactions energy: -196.061 where: short stacking energy: -82.357 Base-Backbone interact. energy: 0.095 local terms energy: -74.295348 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -16.687 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: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -236.051826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.051826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.515956 (E_RNA) where: Base-Base interactions energy: -172.558 where: short stacking energy: -68.530 Base-Backbone interact. energy: -1.257 local terms energy: -62.701301 where: bonds (distance) C4'-P energy: -9.480 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -7.768 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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -243.826230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.826230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.881729 (E_RNA) where: Base-Base interactions energy: -178.243 where: short stacking energy: -67.769 Base-Backbone interact. energy: -1.095 local terms energy: -64.544057 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -14.435 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: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -232.586196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.586196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.854709 (E_RNA) where: Base-Base interactions energy: -170.230 where: short stacking energy: -63.136 Base-Backbone interact. energy: -0.180 local terms energy: -62.445020 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -7.614 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -235.970739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.970739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.149092 (E_RNA) where: Base-Base interactions energy: -169.507 where: short stacking energy: -64.129 Base-Backbone interact. energy: -0.125 local terms energy: -66.516994 where: bonds (distance) C4'-P energy: -6.305 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -9.629 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -298.586688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.586688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.629985 (E_RNA) where: Base-Base interactions energy: -203.766 where: short stacking energy: -86.128 Base-Backbone interact. energy: -0.504 local terms energy: -94.360885 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -20.506 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -280.796478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.796478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.796478 (E_RNA) where: Base-Base interactions energy: -195.547 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.112 local terms energy: -85.137244 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -17.848 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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -282.392936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.392936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.433024 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -84.360 Base-Backbone interact. energy: -0.080 local terms energy: -85.043968 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -14.392 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: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -272.803676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.803676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.883206 (E_RNA) where: Base-Base interactions energy: -196.965 where: short stacking energy: -79.577 Base-Backbone interact. energy: -0.134 local terms energy: -75.784211 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -15.300 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: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -258.593965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.593965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.677366 (E_RNA) where: Base-Base interactions energy: -186.286 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.748 local terms energy: -71.643788 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -12.589 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: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -250.656264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.656264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.760625 (E_RNA) where: Base-Base interactions energy: -175.422 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.210 local terms energy: -75.128986 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -12.676 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -246.312560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.312560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.461834 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.340 local terms energy: -71.243754 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -9.577 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -221.187645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.187645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.673475 (E_RNA) where: Base-Base interactions energy: -152.049 where: short stacking energy: -58.010 Base-Backbone interact. energy: -0.760 local terms energy: -69.864949 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -6.863 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -241.615461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.615461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.757904 (E_RNA) where: Base-Base interactions energy: -174.139 where: short stacking energy: -60.285 Base-Backbone interact. energy: 5.804 local terms energy: -73.423148 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -7.554 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -225.454997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.454997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.730621 (E_RNA) where: Base-Base interactions energy: -166.761 where: short stacking energy: -62.412 Base-Backbone interact. energy: 0.730 local terms energy: -59.699697 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -9.265 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -287.618953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.618953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.658714 (E_RNA) where: Base-Base interactions energy: -198.111 where: short stacking energy: -81.008 Base-Backbone interact. energy: -0.716 local terms energy: -88.831401 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -16.575 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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -275.544073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.544073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.739865 (E_RNA) where: Base-Base interactions energy: -191.465 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.675 local terms energy: -83.600540 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -16.566 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: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -283.096887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.096887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.152283 (E_RNA) where: Base-Base interactions energy: -201.407 where: short stacking energy: -78.633 Base-Backbone interact. energy: -0.193 local terms energy: -81.552691 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -16.656 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: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -259.448762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.448762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.567640 (E_RNA) where: Base-Base interactions energy: -187.826 where: short stacking energy: -70.111 Base-Backbone interact. energy: -0.274 local terms energy: -71.468098 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -10.587 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: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -259.590111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.590111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.851039 (E_RNA) where: Base-Base interactions energy: -180.259 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.268 local terms energy: -79.323844 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -15.663 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: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -256.091424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.091424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.158601 (E_RNA) where: Base-Base interactions energy: -186.732 where: short stacking energy: -71.381 Base-Backbone interact. energy: 3.430 local terms energy: -72.856222 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -14.031 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: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -245.712073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.712073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.712073 (E_RNA) where: Base-Base interactions energy: -170.950 where: short stacking energy: -67.963 Base-Backbone interact. energy: -0.945 local terms energy: -73.816760 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -14.949 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: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -236.688889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.688889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.805296 (E_RNA) where: Base-Base interactions energy: -170.826 where: short stacking energy: -65.885 Base-Backbone interact. energy: -0.504 local terms energy: -65.475221 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -10.002 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -227.089561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.089561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.447457 (E_RNA) where: Base-Base interactions energy: -161.824 where: short stacking energy: -69.526 Base-Backbone interact. energy: -0.570 local terms energy: -67.052821 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 2.358 (S_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: 477 Temperature: 1.350000 Total energy: -242.148418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.148418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.251874 (E_RNA) where: Base-Base interactions energy: -178.624 where: short stacking energy: -66.129 Base-Backbone interact. energy: -0.039 local terms energy: -63.588931 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.103 (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: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -285.086935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.086935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.173798 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.820 local terms energy: -88.264573 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -19.781 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: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -281.785355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.785355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.846298 (E_RNA) where: Base-Base interactions energy: -192.582 where: short stacking energy: -77.736 Base-Backbone interact. energy: -0.795 local terms energy: -88.469518 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -21.122 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -268.258292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.258292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.258292 (E_RNA) where: Base-Base interactions energy: -197.700 where: short stacking energy: -78.563 Base-Backbone interact. energy: -0.154 local terms energy: -70.404466 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -15.582 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: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -283.347790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.347790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.379179 (E_RNA) where: Base-Base interactions energy: -202.507 where: short stacking energy: -87.033 Base-Backbone interact. energy: -0.228 local terms energy: -80.643821 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -17.865 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: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -274.383055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.383055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.405551 (E_RNA) where: Base-Base interactions energy: -186.972 where: short stacking energy: -77.439 Base-Backbone interact. energy: -0.607 local terms energy: -86.826162 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -13.476 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: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -260.010756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.010756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.186542 (E_RNA) where: Base-Base interactions energy: -184.805 where: short stacking energy: -76.047 Base-Backbone interact. energy: -0.062 local terms energy: -75.318793 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -12.560 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: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -249.003810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.003810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.103640 (E_RNA) where: Base-Base interactions energy: -183.465 where: short stacking energy: -68.760 Base-Backbone interact. energy: -0.671 local terms energy: -64.967788 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -9.955 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: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -239.217235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.217235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.432946 (E_RNA) where: Base-Base interactions energy: -171.704 where: short stacking energy: -64.366 Base-Backbone interact. energy: -0.093 local terms energy: -67.636353 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -7.240 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -223.371581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.371581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.832246 (E_RNA) where: Base-Base interactions energy: -162.577 where: short stacking energy: -64.050 Base-Backbone interact. energy: -1.437 local terms energy: -60.818332 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -9.665 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -10.178 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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -239.044597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.044597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.067620 (E_RNA) where: Base-Base interactions energy: -163.609 where: short stacking energy: -62.686 Base-Backbone interact. energy: 0.500 local terms energy: -75.958377 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -18.539 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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -286.433441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.433441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.490077 (E_RNA) where: Base-Base interactions energy: -202.501 where: short stacking energy: -78.980 Base-Backbone interact. energy: -0.462 local terms energy: -83.527442 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -16.231 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -288.323998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.323998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.492914 (E_RNA) where: Base-Base interactions energy: -202.654 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.474 local terms energy: -85.364691 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -19.554 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: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -287.452722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.452722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.508571 (E_RNA) where: Base-Base interactions energy: -203.018 where: short stacking energy: -83.363 Base-Backbone interact. energy: -0.025 local terms energy: -84.465956 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -21.217 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -264.599269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.599269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.932637 (E_RNA) where: Base-Base interactions energy: -191.958 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.382 local terms energy: -72.592220 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -11.320 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: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -267.853899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.853899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.036498 (E_RNA) where: Base-Base interactions energy: -190.702 where: short stacking energy: -75.668 Base-Backbone interact. energy: 0.829 local terms energy: -78.163832 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -20.987 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -258.963456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.963456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.124530 (E_RNA) where: Base-Base interactions energy: -182.144 where: short stacking energy: -68.692 Base-Backbone interact. energy: -1.975 local terms energy: -75.005725 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -12.410 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -248.522257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.522257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.730251 (E_RNA) where: Base-Base interactions energy: -175.266 where: short stacking energy: -72.496 Base-Backbone interact. energy: -0.547 local terms energy: -72.916730 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -13.212 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -238.288636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.288636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.291292 (E_RNA) where: Base-Base interactions energy: -170.046 where: short stacking energy: -67.188 Base-Backbone interact. energy: 0.604 local terms energy: -68.849529 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.003 (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: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -241.751924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.751924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.836648 (E_RNA) where: Base-Base interactions energy: -170.093 where: short stacking energy: -60.276 Base-Backbone interact. energy: 1.010 local terms energy: -72.754068 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -10.414 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -233.171784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.171784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.403143 (E_RNA) where: Base-Base interactions energy: -172.367 where: short stacking energy: -61.889 Base-Backbone interact. energy: -1.097 local terms energy: -59.939938 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -9.397 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -288.082670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.082670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.090963 (E_RNA) where: Base-Base interactions energy: -199.935 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.790 local terms energy: -87.366086 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -17.575 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -283.510012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.510012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.612743 (E_RNA) where: Base-Base interactions energy: -200.834 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.376 local terms energy: -82.402674 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.103 (S_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: 480 Temperature: 1.000000 Total energy: -282.227396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.227396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.227396 (E_RNA) where: Base-Base interactions energy: -204.367 where: short stacking energy: -82.165 Base-Backbone interact. energy: 0.564 local terms energy: -78.424324 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -16.181 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: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -265.234642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.234642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.296783 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -73.762 Base-Backbone interact. energy: -0.142 local terms energy: -83.226589 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -18.253 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -270.568039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.568039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.750781 (E_RNA) where: Base-Base interactions energy: -182.218 where: short stacking energy: -76.330 Base-Backbone interact. energy: -0.907 local terms energy: -87.625004 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -16.312 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -252.943520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.943520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.975342 (E_RNA) where: Base-Base interactions energy: -183.296 where: short stacking energy: -71.993 Base-Backbone interact. energy: -2.373 local terms energy: -67.306808 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -11.821 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: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -255.712061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.712061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.868317 (E_RNA) where: Base-Base interactions energy: -181.483 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.314 local terms energy: -74.071230 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -11.420 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: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -220.054949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.054949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.179897 (E_RNA) where: Base-Base interactions energy: -156.714 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.203 local terms energy: -65.262920 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 2.125 (S_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: 480 Temperature: 1.300000 Total energy: -240.994024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.994024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.295134 (E_RNA) where: Base-Base interactions energy: -175.488 where: short stacking energy: -72.743 Base-Backbone interact. energy: -0.384 local terms energy: -65.422777 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -13.544 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -239.945638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.945638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.203030 (E_RNA) where: Base-Base interactions energy: -184.631 where: short stacking energy: -69.614 Base-Backbone interact. energy: 0.803 local terms energy: -56.375030 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -9.149 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: 481 Temperature: 0.900000 Total energy: -286.901856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.901856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.902131 (E_RNA) where: Base-Base interactions energy: -199.908 where: short stacking energy: -80.009 Base-Backbone interact. energy: -0.422 local terms energy: -86.571526 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -16.332 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: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -289.341633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.341633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.342511 (E_RNA) where: Base-Base interactions energy: -199.197 where: short stacking energy: -75.810 Base-Backbone interact. energy: -0.390 local terms energy: -89.755642 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.001 (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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -278.616447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.616447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.810690 (E_RNA) where: Base-Base interactions energy: -196.968 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.753 local terms energy: -81.089273 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -16.789 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: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -273.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.782335 (E_RNA) where: Base-Base interactions energy: -191.012 where: short stacking energy: -76.127 Base-Backbone interact. energy: 0.015 local terms energy: -82.784973 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -15.138 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: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -258.757268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.757268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.322804 (E_RNA) where: Base-Base interactions energy: -182.235 where: short stacking energy: -73.696 Base-Backbone interact. energy: -0.286 local terms energy: -76.800967 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -12.513 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: 481 Temperature: 1.150000 Total energy: -267.496063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.496063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.728364 (E_RNA) where: Base-Base interactions energy: -191.630 where: short stacking energy: -73.047 Base-Backbone interact. energy: -0.911 local terms energy: -75.187474 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -16.456 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -242.832914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.832914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.122343 (E_RNA) where: Base-Base interactions energy: -186.635 where: short stacking energy: -64.531 Base-Backbone interact. energy: -0.564 local terms energy: -55.923955 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -9.407 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -11.032 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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -247.304740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.304740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.597902 (E_RNA) where: Base-Base interactions energy: -178.989 where: short stacking energy: -72.921 Base-Backbone interact. energy: -0.160 local terms energy: -68.448344 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -12.811 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: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -231.258363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.258363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.431568 (E_RNA) where: Base-Base interactions energy: -158.265 where: short stacking energy: -66.172 Base-Backbone interact. energy: -1.054 local terms energy: -75.112431 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 3.173 (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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -247.994651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.994651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.110717 (E_RNA) where: Base-Base interactions energy: -180.092 where: short stacking energy: -72.179 Base-Backbone interact. energy: 1.009 local terms energy: -69.028136 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -11.356 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: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -295.035748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.035748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.062636 (E_RNA) where: Base-Base interactions energy: -204.882 where: short stacking energy: -84.052 Base-Backbone interact. energy: 0.079 local terms energy: -90.259831 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.027 (S_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: 482 Temperature: 0.950000 Total energy: -281.280252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.280252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.330820 (E_RNA) where: Base-Base interactions energy: -194.051 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.218 local terms energy: -87.062660 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -23.469 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -280.196060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.196060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.196060 (E_RNA) where: Base-Base interactions energy: -205.744 where: short stacking energy: -80.859 Base-Backbone interact. energy: 1.774 local terms energy: -76.226042 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -18.136 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -279.794664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.794664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.907385 (E_RNA) where: Base-Base interactions energy: -194.325 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.216 local terms energy: -85.366505 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -21.307 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -265.409938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.409938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.713696 (E_RNA) where: Base-Base interactions energy: -187.058 where: short stacking energy: -75.150 Base-Backbone interact. energy: -0.034 local terms energy: -78.622022 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -17.431 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: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -261.684863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.684863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.776072 (E_RNA) where: Base-Base interactions energy: -188.578 where: short stacking energy: -79.561 Base-Backbone interact. energy: -0.098 local terms energy: -73.100602 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -16.337 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -255.664857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.664857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.780029 (E_RNA) where: Base-Base interactions energy: -181.375 where: short stacking energy: -73.523 Base-Backbone interact. energy: -0.441 local terms energy: -73.963309 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -18.907 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -245.561717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.561717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.573262 (E_RNA) where: Base-Base interactions energy: -180.709 where: short stacking energy: -67.133 Base-Backbone interact. energy: 0.362 local terms energy: -65.225653 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -10.355 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -242.043145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.043145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.141238 (E_RNA) where: Base-Base interactions energy: -176.955 where: short stacking energy: -63.726 Base-Backbone interact. energy: -0.236 local terms energy: -64.950048 where: bonds (distance) C4'-P energy: -8.936 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -12.813 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: 482 Temperature: 1.350000 Total energy: -228.364049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.364049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.416684 (E_RNA) where: Base-Base interactions energy: -165.360 where: short stacking energy: -62.577 Base-Backbone interact. energy: -0.029 local terms energy: -63.028415 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -11.472 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -291.187557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.187557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.188096 (E_RNA) where: Base-Base interactions energy: -206.648 where: short stacking energy: -79.891 Base-Backbone interact. energy: -1.030 local terms energy: -83.510465 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.001 (S_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: 483 Temperature: 0.950000 Total energy: -295.178778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.178778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.190453 (E_RNA) where: Base-Base interactions energy: -205.885 where: short stacking energy: -83.979 Base-Backbone interact. energy: -1.189 local terms energy: -88.116601 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -20.175 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -283.009604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.009604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.045604 (E_RNA) where: Base-Base interactions energy: -201.713 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.066 local terms energy: -81.266391 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -20.088 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: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -274.404532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.404532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.622158 (E_RNA) where: Base-Base interactions energy: -193.926 where: short stacking energy: -75.187 Base-Backbone interact. energy: -0.135 local terms energy: -80.561251 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -14.160 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -272.864633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.864633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.041323 (E_RNA) where: Base-Base interactions energy: -186.923 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.513 local terms energy: -85.604567 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -17.077 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -255.052434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.052434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.205433 (E_RNA) where: Base-Base interactions energy: -188.392 where: short stacking energy: -73.580 Base-Backbone interact. energy: -0.054 local terms energy: -66.759430 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -13.555 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: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -248.936338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.936338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.185935 (E_RNA) where: Base-Base interactions energy: -179.031 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.310 local terms energy: -69.844889 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -15.045 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: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -240.196106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.196106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.322297 (E_RNA) where: Base-Base interactions energy: -174.909 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.268 local terms energy: -65.145523 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -12.360 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -237.504738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.504738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.978914 (E_RNA) where: Base-Base interactions energy: -175.183 where: short stacking energy: -63.583 Base-Backbone interact. energy: -0.874 local terms energy: -61.921832 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -11.835 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: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -212.957080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.957080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.093357 (E_RNA) where: Base-Base interactions energy: -156.706 where: short stacking energy: -56.658 Base-Backbone interact. energy: 0.799 local terms energy: -57.186115 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -7.740 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: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -297.627607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.627607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.627607 (E_RNA) where: Base-Base interactions energy: -211.384 where: short stacking energy: -87.626 Base-Backbone interact. energy: -0.271 local terms energy: -85.972236 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -16.981 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: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -284.285469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.285469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.318850 (E_RNA) where: Base-Base interactions energy: -196.202 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.679 local terms energy: -87.438420 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -19.976 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: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -276.898383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.898383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.004468 (E_RNA) where: Base-Base interactions energy: -192.963 where: short stacking energy: -81.695 Base-Backbone interact. energy: -0.810 local terms energy: -83.232058 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -18.152 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -263.073189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.073189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.179353 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -73.674 Base-Backbone interact. energy: 1.857 local terms energy: -71.328531 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -15.690 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -272.151932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.151932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.258542 (E_RNA) where: Base-Base interactions energy: -188.999 where: short stacking energy: -77.101 Base-Backbone interact. energy: -0.640 local terms energy: -82.620113 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -18.498 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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -267.926705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.926705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.252354 (E_RNA) where: Base-Base interactions energy: -187.279 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.488 local terms energy: -80.484600 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -16.439 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: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -238.442881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.442881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.465847 (E_RNA) where: Base-Base interactions energy: -172.419 where: short stacking energy: -58.830 Base-Backbone interact. energy: -0.245 local terms energy: -65.802369 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -5.081 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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -244.197236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.197236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.395207 (E_RNA) where: Base-Base interactions energy: -181.822 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.603 local terms energy: -61.970167 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -8.607 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -223.677925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.677925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.774811 (E_RNA) where: Base-Base interactions energy: -156.430 where: short stacking energy: -59.553 Base-Backbone interact. energy: -0.523 local terms energy: -67.821607 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -9.153 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: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -225.065219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.065219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.441547 (E_RNA) where: Base-Base interactions energy: -163.946 where: short stacking energy: -58.620 Base-Backbone interact. energy: 0.776 local terms energy: -62.272155 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -4.133 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -299.543230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.543230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.620972 (E_RNA) where: Base-Base interactions energy: -210.227 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.080 local terms energy: -89.314241 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -22.144 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -277.200456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.200456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.206331 (E_RNA) where: Base-Base interactions energy: -189.899 where: short stacking energy: -79.169 Base-Backbone interact. energy: -0.265 local terms energy: -87.042361 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.006 (S_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: 485 Temperature: 1.000000 Total energy: -284.906976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.906976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.957421 (E_RNA) where: Base-Base interactions energy: -200.078 where: short stacking energy: -87.408 Base-Backbone interact. energy: -0.341 local terms energy: -84.538259 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.050 (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: 485 Temperature: 1.050000 Total energy: -271.234909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.234909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.333816 (E_RNA) where: Base-Base interactions energy: -195.371 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.120 local terms energy: -75.843044 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -17.462 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: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -259.452005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.452005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.486929 (E_RNA) where: Base-Base interactions energy: -180.888 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.068 local terms energy: -78.530926 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -13.253 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: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -267.629291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.629291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.738905 (E_RNA) where: Base-Base interactions energy: -189.116 where: short stacking energy: -77.997 Base-Backbone interact. energy: 0.397 local terms energy: -79.019175 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -18.646 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: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -249.666365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.666365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.707271 (E_RNA) where: Base-Base interactions energy: -180.657 where: short stacking energy: -66.539 Base-Backbone interact. energy: 0.794 local terms energy: -69.843869 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.041 (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: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -234.039021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.039021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.252360 (E_RNA) where: Base-Base interactions energy: -163.565 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.405 local terms energy: -70.281736 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -10.477 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: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -251.324755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.324755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.666254 (E_RNA) where: Base-Base interactions energy: -168.570 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.268 local terms energy: -82.828885 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -17.832 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: 485 Temperature: 1.350000 Total energy: -236.844433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.844433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.014829 (E_RNA) where: Base-Base interactions energy: -175.688 where: short stacking energy: -64.969 Base-Backbone interact. energy: -0.665 local terms energy: -60.662079 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -7.927 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: 486 Temperature: 0.900000 Total energy: -284.517490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.517490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.566983 (E_RNA) where: Base-Base interactions energy: -202.350 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.546 local terms energy: -81.671052 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.049 (S_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: 486 Temperature: 0.950000 Total energy: -282.687212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.687212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.699131 (E_RNA) where: Base-Base interactions energy: -191.180 where: short stacking energy: -75.690 Base-Backbone interact. energy: -1.356 local terms energy: -90.163039 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -18.519 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: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -280.490329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.490329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.757712 (E_RNA) where: Base-Base interactions energy: -203.948 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.062 local terms energy: -76.747395 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -18.518 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -273.263304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.263304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.355359 (E_RNA) where: Base-Base interactions energy: -187.210 where: short stacking energy: -75.318 Base-Backbone interact. energy: -1.128 local terms energy: -85.017289 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -19.025 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: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -273.812938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.812938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.213347 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.351 local terms energy: -74.704050 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -20.518 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -264.274662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.274662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.331142 (E_RNA) where: Base-Base interactions energy: -182.863 where: short stacking energy: -68.822 Base-Backbone interact. energy: -2.164 local terms energy: -79.304211 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -14.622 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: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -255.391768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.391768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.476517 (E_RNA) where: Base-Base interactions energy: -183.208 where: short stacking energy: -69.123 Base-Backbone interact. energy: -0.753 local terms energy: -71.515454 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -11.993 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: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -195.737465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.737465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.874720 (E_RNA) where: Base-Base interactions energy: -131.708 where: short stacking energy: -59.185 Base-Backbone interact. energy: -0.598 local terms energy: -66.569063 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 3.137 (S_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: -239.840412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.840412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.483746 (E_RNA) where: Base-Base interactions energy: -170.668 where: short stacking energy: -65.662 Base-Backbone interact. energy: -1.004 local terms energy: -68.811312 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -10.270 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: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -241.984052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.081436 (E_RNA) where: Base-Base interactions energy: -177.958 where: short stacking energy: -65.647 Base-Backbone interact. energy: 2.013 local terms energy: -66.136293 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -13.767 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: 487 Temperature: 0.900000 Total energy: -292.460047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.460047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.479311 (E_RNA) where: Base-Base interactions energy: -200.297 where: short stacking energy: -82.120 Base-Backbone interact. energy: -0.200 local terms energy: -91.982326 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -17.986 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: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -286.426700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.426700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.467182 (E_RNA) where: Base-Base interactions energy: -201.740 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.405 local terms energy: -84.322190 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -16.788 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -275.797775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.797775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.820255 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -80.046 Base-Backbone interact. energy: -0.606 local terms energy: -69.524553 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -11.970 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: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -270.081760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.081760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.120422 (E_RNA) where: Base-Base interactions energy: -196.504 where: short stacking energy: -77.427 Base-Backbone interact. energy: 1.124 local terms energy: -74.739794 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -13.290 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: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -267.074648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.074648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.239374 (E_RNA) where: Base-Base interactions energy: -189.922 where: short stacking energy: -73.036 Base-Backbone interact. energy: 0.350 local terms energy: -77.667663 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -15.194 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: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -267.679848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.679848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.763273 (E_RNA) where: Base-Base interactions energy: -188.402 where: short stacking energy: -76.113 Base-Backbone interact. energy: -0.230 local terms energy: -79.131233 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -14.722 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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -252.363129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.363129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.618554 (E_RNA) where: Base-Base interactions energy: -178.203 where: short stacking energy: -65.896 Base-Backbone interact. energy: -0.382 local terms energy: -74.034054 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -12.297 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: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -236.320178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.320178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.454058 (E_RNA) where: Base-Base interactions energy: -173.586 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.677 local terms energy: -62.190577 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -8.628 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -182.389819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.389819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.760755 (E_RNA) where: Base-Base interactions energy: -128.092 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.651 local terms energy: -64.017780 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 10.371 (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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -239.090899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.090899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.234161 (E_RNA) where: Base-Base interactions energy: -161.174 where: short stacking energy: -60.360 Base-Backbone interact. energy: -0.101 local terms energy: -77.958492 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -11.472 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -290.828975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.828975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.921505 (E_RNA) where: Base-Base interactions energy: -202.287 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.214 local terms energy: -88.420204 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -17.276 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -274.540696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.540696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.604595 (E_RNA) where: Base-Base interactions energy: -199.563 where: short stacking energy: -78.633 Base-Backbone interact. energy: -0.226 local terms energy: -74.815219 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -13.302 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: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -272.478783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.478783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.547085 (E_RNA) where: Base-Base interactions energy: -189.905 where: short stacking energy: -73.021 Base-Backbone interact. energy: -0.690 local terms energy: -81.951497 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -18.743 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: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -272.096330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.096330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.327229 (E_RNA) where: Base-Base interactions energy: -191.680 where: short stacking energy: -77.896 Base-Backbone interact. energy: -0.462 local terms energy: -80.185890 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -19.613 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: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -256.777396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.777396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.876604 (E_RNA) where: Base-Base interactions energy: -178.807 where: short stacking energy: -73.599 Base-Backbone interact. energy: -0.292 local terms energy: -77.777325 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -16.531 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -259.841763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.841763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.948271 (E_RNA) where: Base-Base interactions energy: -190.814 where: short stacking energy: -76.530 Base-Backbone interact. energy: 1.494 local terms energy: -70.628108 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -16.802 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: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -249.100159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.100159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.122151 (E_RNA) where: Base-Base interactions energy: -178.385 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.701 local terms energy: -70.036624 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -7.278 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -259.027145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.069328 (E_RNA) where: Base-Base interactions energy: -184.708 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.066 local terms energy: -74.294960 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -15.410 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -244.382194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.382194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.709599 (E_RNA) where: Base-Base interactions energy: -164.200 where: short stacking energy: -66.033 Base-Backbone interact. energy: -0.379 local terms energy: -80.130272 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -16.600 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: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -195.042134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.042134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.891597 (E_RNA) where: Base-Base interactions energy: -136.932 where: short stacking energy: -58.023 Base-Backbone interact. energy: -0.136 local terms energy: -64.822861 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 6.849 (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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -290.883674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.883674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.900968 (E_RNA) where: Base-Base interactions energy: -202.967 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.377 local terms energy: -87.557269 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -20.091 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: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -292.709895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.709895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.801893 (E_RNA) where: Base-Base interactions energy: -207.409 where: short stacking energy: -85.212 Base-Backbone interact. energy: -0.131 local terms energy: -85.261581 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -21.402 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: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -284.921234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.921234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.973761 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -82.664 Base-Backbone interact. energy: -0.511 local terms energy: -87.197006 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -18.080 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -275.735907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.735907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.923408 (E_RNA) where: Base-Base interactions energy: -193.023 where: short stacking energy: -76.536 Base-Backbone interact. energy: -1.028 local terms energy: -81.873049 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -19.549 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -283.144856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.144856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.191634 (E_RNA) where: Base-Base interactions energy: -198.453 where: short stacking energy: -81.785 Base-Backbone interact. energy: -1.152 local terms energy: -83.586484 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -16.899 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: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -251.450541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.450541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.530090 (E_RNA) where: Base-Base interactions energy: -184.502 where: short stacking energy: -67.220 Base-Backbone interact. energy: -0.724 local terms energy: -66.304042 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -10.766 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: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -266.028999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.028999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.376776 (E_RNA) where: Base-Base interactions energy: -183.321 where: short stacking energy: -72.933 Base-Backbone interact. energy: 1.426 local terms energy: -84.482108 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -18.513 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: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -257.813908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.813908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.813908 (E_RNA) where: Base-Base interactions energy: -182.340 where: short stacking energy: -71.256 Base-Backbone interact. energy: -1.995 local terms energy: -73.479094 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -15.970 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -241.483525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.483525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.876824 (E_RNA) where: Base-Base interactions energy: -174.885 where: short stacking energy: -67.257 Base-Backbone interact. energy: -0.921 local terms energy: -66.070472 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -13.121 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -227.171632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.171632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.443820 (E_RNA) where: Base-Base interactions energy: -161.847 where: short stacking energy: -64.776 Base-Backbone interact. energy: -0.289 local terms energy: -65.306880 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -11.857 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: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -293.568053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.568053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.621506 (E_RNA) where: Base-Base interactions energy: -209.062 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.181 local terms energy: -84.378615 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -17.568 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: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -291.544400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.544400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.544400 (E_RNA) where: Base-Base interactions energy: -215.730 where: short stacking energy: -85.817 Base-Backbone interact. energy: 0.239 local terms energy: -76.053646 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -18.530 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -278.866766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.866766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.978065 (E_RNA) where: Base-Base interactions energy: -199.051 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.629 local terms energy: -79.297297 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -14.768 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -273.529653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.529653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.695654 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -80.289 Base-Backbone interact. energy: -0.314 local terms energy: -80.567173 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -17.727 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: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -269.506768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.506768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.609348 (E_RNA) where: Base-Base interactions energy: -193.298 where: short stacking energy: -83.069 Base-Backbone interact. energy: -0.510 local terms energy: -75.801178 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.103 (S_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: 490 Temperature: 1.150000 Total energy: -252.775285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.775285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.993343 (E_RNA) where: Base-Base interactions energy: -178.973 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.598 local terms energy: -73.422071 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -11.443 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: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -266.950887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.950887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.083803 (E_RNA) where: Base-Base interactions energy: -193.183 where: short stacking energy: -78.993 Base-Backbone interact. energy: -0.461 local terms energy: -73.439999 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -16.345 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -238.589253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.589253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.589253 (E_RNA) where: Base-Base interactions energy: -167.612 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.906 local terms energy: -70.070943 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -12.785 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: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -240.217488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.217488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.534334 (E_RNA) where: Base-Base interactions energy: -170.779 where: short stacking energy: -69.029 Base-Backbone interact. energy: 0.232 local terms energy: -69.986628 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -13.054 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: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -232.631358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.631358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.718331 (E_RNA) where: Base-Base interactions energy: -169.771 where: short stacking energy: -69.611 Base-Backbone interact. energy: 0.065 local terms energy: -63.012031 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -15.042 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: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -294.020450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.020450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.049055 (E_RNA) where: Base-Base interactions energy: -205.547 where: short stacking energy: -84.055 Base-Backbone interact. energy: 0.138 local terms energy: -88.639523 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -18.782 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -289.161710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.161710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.643385 (E_RNA) where: Base-Base interactions energy: -204.224 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.347 local terms energy: -85.073124 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -17.158 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -280.119594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.119594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.183881 (E_RNA) where: Base-Base interactions energy: -199.802 where: short stacking energy: -85.312 Base-Backbone interact. energy: -0.678 local terms energy: -79.704127 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -19.398 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: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -268.386426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.386426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.403361 (E_RNA) where: Base-Base interactions energy: -188.117 where: short stacking energy: -70.725 Base-Backbone interact. energy: 0.581 local terms energy: -80.866802 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -15.606 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -264.104666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.104666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.112554 (E_RNA) where: Base-Base interactions energy: -188.716 where: short stacking energy: -73.016 Base-Backbone interact. energy: -0.662 local terms energy: -74.734477 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -12.218 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: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -258.524327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.524327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.625310 (E_RNA) where: Base-Base interactions energy: -193.281 where: short stacking energy: -76.469 Base-Backbone interact. energy: -1.561 local terms energy: -63.783351 where: bonds (distance) C4'-P energy: -5.389 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -12.549 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -246.358064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.358064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.442231 (E_RNA) where: Base-Base interactions energy: -178.321 where: short stacking energy: -70.656 Base-Backbone interact. energy: 1.304 local terms energy: -69.424990 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -11.448 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -246.308299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.308299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.319520 (E_RNA) where: Base-Base interactions energy: -175.483 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.027 local terms energy: -70.809386 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -11.883 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -229.963047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.963047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.420003 (E_RNA) where: Base-Base interactions energy: -165.511 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.678 local terms energy: -64.231318 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -10.164 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: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -239.242597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.242597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.524687 (E_RNA) where: Base-Base interactions energy: -174.676 where: short stacking energy: -67.807 Base-Backbone interact. energy: 1.631 local terms energy: -66.479730 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -9.941 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -290.793628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.793628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.836460 (E_RNA) where: Base-Base interactions energy: -202.322 where: short stacking energy: -88.577 Base-Backbone interact. energy: -1.627 local terms energy: -86.887153 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -18.160 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: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -292.793761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.793761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.003224 (E_RNA) where: Base-Base interactions energy: -202.865 where: short stacking energy: -83.402 Base-Backbone interact. energy: -0.190 local terms energy: -89.948213 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -17.155 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -276.514577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.514577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.535433 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.364 local terms energy: -80.452867 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -11.719 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -269.625812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.625812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.731969 (E_RNA) where: Base-Base interactions energy: -194.510 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.054 local terms energy: -75.167631 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -16.988 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -267.183958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.183958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.396116 (E_RNA) where: Base-Base interactions energy: -182.359 where: short stacking energy: -73.119 Base-Backbone interact. energy: -0.170 local terms energy: -84.866406 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -15.367 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: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -266.805293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.805293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.059050 (E_RNA) where: Base-Base interactions energy: -190.436 where: short stacking energy: -73.646 Base-Backbone interact. energy: 0.437 local terms energy: -77.060634 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -16.423 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: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -257.967655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.967655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.056186 (E_RNA) where: Base-Base interactions energy: -180.180 where: short stacking energy: -75.483 Base-Backbone interact. energy: -0.411 local terms energy: -77.464475 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -17.496 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: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -240.444732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.444732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.593920 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -64.486 Base-Backbone interact. energy: 2.967 local terms energy: -70.751278 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -8.917 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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -255.041716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.041716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.217745 (E_RNA) where: Base-Base interactions energy: -175.071 where: short stacking energy: -69.182 Base-Backbone interact. energy: 1.165 local terms energy: -81.312004 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -14.131 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -226.615367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.615367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.731943 (E_RNA) where: Base-Base interactions energy: -175.592 where: short stacking energy: -73.435 Base-Backbone interact. energy: -0.110 local terms energy: -51.030464 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -9.398 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -7.813 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -291.832983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.832983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.842549 (E_RNA) where: Base-Base interactions energy: -203.596 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.277 local terms energy: -87.969459 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.010 (S_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: 493 Temperature: 0.950000 Total energy: -288.480080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.480080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.480080 (E_RNA) where: Base-Base interactions energy: -205.231 where: short stacking energy: -84.181 Base-Backbone interact. energy: 0.979 local terms energy: -84.228083 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -20.732 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: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -278.868342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.868342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.955601 (E_RNA) where: Base-Base interactions energy: -193.172 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.099 local terms energy: -85.684587 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -21.016 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: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -272.571514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.571514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.590719 (E_RNA) where: Base-Base interactions energy: -194.437 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.933 local terms energy: -77.221173 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -16.453 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: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -258.203334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.203334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205652 (E_RNA) where: Base-Base interactions energy: -180.702 where: short stacking energy: -71.368 Base-Backbone interact. energy: 0.274 local terms energy: -77.778050 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.002 (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: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -260.479375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.479375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.786569 (E_RNA) where: Base-Base interactions energy: -180.804 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.098 local terms energy: -79.884575 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -12.051 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: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -254.439699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.439699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.466870 (E_RNA) where: Base-Base interactions energy: -184.267 where: short stacking energy: -66.524 Base-Backbone interact. energy: -0.118 local terms energy: -70.082010 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.027 (S_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: 493 Temperature: 1.250000 Total energy: -246.651905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.651905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.776529 (E_RNA) where: Base-Base interactions energy: -179.403 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.149 local terms energy: -67.224885 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -17.078 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: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -237.510060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.510060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.912085 (E_RNA) where: Base-Base interactions energy: -163.757 where: short stacking energy: -63.189 Base-Backbone interact. energy: -1.104 local terms energy: -73.051323 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -3.870 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: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -239.648077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.648077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.812777 (E_RNA) where: Base-Base interactions energy: -176.987 where: short stacking energy: -70.917 Base-Backbone interact. energy: -0.118 local terms energy: -62.708329 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -10.645 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -12.985 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: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -291.580522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.580522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.697804 (E_RNA) where: Base-Base interactions energy: -201.750 where: short stacking energy: -79.852 Base-Backbone interact. energy: -0.533 local terms energy: -89.414961 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -19.242 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: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -284.791373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.791373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.818961 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -82.005 Base-Backbone interact. energy: -1.147 local terms energy: -89.413147 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -25.145 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: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -287.272353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.272353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.428191 (E_RNA) where: Base-Base interactions energy: -198.325 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.128 local terms energy: -88.974839 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -19.809 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -257.817325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.817325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.817325 (E_RNA) where: Base-Base interactions energy: -188.393 where: short stacking energy: -76.034 Base-Backbone interact. energy: 2.203 local terms energy: -71.627867 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -13.195 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: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -261.051508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.051508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.074616 (E_RNA) where: Base-Base interactions energy: -188.995 where: short stacking energy: -71.660 Base-Backbone interact. energy: -1.041 local terms energy: -71.038598 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -15.528 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: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -253.573887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.573887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.632402 (E_RNA) where: Base-Base interactions energy: -176.547 where: short stacking energy: -70.865 Base-Backbone interact. energy: -0.396 local terms energy: -76.689422 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -11.181 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -257.876981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.876981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.118637 (E_RNA) where: Base-Base interactions energy: -191.652 where: short stacking energy: -76.359 Base-Backbone interact. energy: 1.530 local terms energy: -67.997222 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -10.984 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -237.849284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.849284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.139334 (E_RNA) where: Base-Base interactions energy: -174.611 where: short stacking energy: -71.062 Base-Backbone interact. energy: 0.678 local terms energy: -64.206322 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -8.907 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: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -229.865556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.865556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.179683 (E_RNA) where: Base-Base interactions energy: -170.828 where: short stacking energy: -64.728 Base-Backbone interact. energy: -1.251 local terms energy: -58.100369 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -8.195 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: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -235.474130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.474130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.771598 (E_RNA) where: Base-Base interactions energy: -174.331 where: short stacking energy: -63.838 Base-Backbone interact. energy: -0.494 local terms energy: -60.946215 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -9.130 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: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -299.282272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.282272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.282272 (E_RNA) where: Base-Base interactions energy: -210.686 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.234 local terms energy: -88.361631 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -19.872 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -288.794351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.794351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.794351 (E_RNA) where: Base-Base interactions energy: -199.794 where: short stacking energy: -78.808 Base-Backbone interact. energy: 0.627 local terms energy: -89.627669 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -19.380 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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -278.804069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.950586 (E_RNA) where: Base-Base interactions energy: -200.543 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.516 local terms energy: -77.891743 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -17.957 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: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -263.067650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.067650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.203753 (E_RNA) where: Base-Base interactions energy: -184.081 where: short stacking energy: -75.249 Base-Backbone interact. energy: 1.506 local terms energy: -80.628794 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -16.704 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: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -273.934763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.934763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.954665 (E_RNA) where: Base-Base interactions energy: -198.233 where: short stacking energy: -78.631 Base-Backbone interact. energy: -0.532 local terms energy: -75.189618 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -13.830 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -260.625012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.625012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.757083 (E_RNA) where: Base-Base interactions energy: -185.489 where: short stacking energy: -76.800 Base-Backbone interact. energy: -0.267 local terms energy: -75.001085 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -15.391 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: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -259.389155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.389155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.492384 (E_RNA) where: Base-Base interactions energy: -191.701 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.879 local terms energy: -66.912440 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.103 (S_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: -236.000972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.000972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313353 (E_RNA) where: Base-Base interactions energy: -169.108 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.962 local terms energy: -66.242618 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -9.101 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -234.808182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.808182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.200316 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.319 local terms energy: -75.896479 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -14.106 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -230.891988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.891988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.033468 (E_RNA) where: Base-Base interactions energy: -164.168 where: short stacking energy: -60.913 Base-Backbone interact. energy: -0.491 local terms energy: -66.374875 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -6.238 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: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -284.181230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.181230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.235369 (E_RNA) where: Base-Base interactions energy: -198.450 where: short stacking energy: -86.165 Base-Backbone interact. energy: -0.056 local terms energy: -85.729186 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -19.184 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: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -279.188894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.188894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.209274 (E_RNA) where: Base-Base interactions energy: -198.829 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.905 local terms energy: -79.475294 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -16.641 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -271.065232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.065232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.298416 (E_RNA) where: Base-Base interactions energy: -193.019 where: short stacking energy: -82.932 Base-Backbone interact. energy: 1.477 local terms energy: -79.756484 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -16.441 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: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -273.752776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.752776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.982004 (E_RNA) where: Base-Base interactions energy: -199.291 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.097 local terms energy: -74.593602 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -14.246 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: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -268.641054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.641054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.745635 (E_RNA) where: Base-Base interactions energy: -195.808 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.275 local terms energy: -72.662012 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -18.232 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: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -259.980290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.980290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.109224 (E_RNA) where: Base-Base interactions energy: -188.985 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.465 local terms energy: -70.658481 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -14.574 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: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -242.220802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.220802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.426740 (E_RNA) where: Base-Base interactions energy: -175.944 where: short stacking energy: -69.837 Base-Backbone interact. energy: -0.461 local terms energy: -66.021956 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -11.809 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -256.481022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.481022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.482034 (E_RNA) where: Base-Base interactions energy: -189.252 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.961 local terms energy: -66.268465 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.001 (S_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: 496 Temperature: 1.300000 Total energy: -239.526295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.526295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.033132 (E_RNA) where: Base-Base interactions energy: -185.420 where: short stacking energy: -69.634 Base-Backbone interact. energy: -0.861 local terms energy: -53.751955 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -9.335 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -240.920752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.920752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.422891 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -62.111 Base-Backbone interact. energy: 0.604 local terms energy: -68.079595 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -9.696 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: 497 Temperature: 0.900000 Total energy: -287.196880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.196880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.293007 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -84.372 Base-Backbone interact. energy: -0.010 local terms energy: -82.874719 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -18.814 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: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -272.967881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.967881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.967881 (E_RNA) where: Base-Base interactions energy: -192.918 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.268 local terms energy: -79.782642 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -14.576 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: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -271.637183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.637183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.762557 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.121 local terms energy: -79.316976 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -16.164 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: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -267.739915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.739915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.920380 (E_RNA) where: Base-Base interactions energy: -188.214 where: short stacking energy: -71.506 Base-Backbone interact. energy: -0.233 local terms energy: -79.472623 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -11.436 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: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -283.149518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.149518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.222573 (E_RNA) where: Base-Base interactions energy: -205.524 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.160 local terms energy: -77.538480 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -17.718 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -248.042507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.042507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.065555 (E_RNA) where: Base-Base interactions energy: -181.987 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.892 local terms energy: -65.187137 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -9.241 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: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -255.579872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.579872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.732573 (E_RNA) where: Base-Base interactions energy: -179.426 where: short stacking energy: -79.134 Base-Backbone interact. energy: -1.477 local terms energy: -74.829907 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -18.042 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: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -249.472266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.472266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.824450 (E_RNA) where: Base-Base interactions energy: -175.853 where: short stacking energy: -64.244 Base-Backbone interact. energy: -0.317 local terms energy: -73.654145 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -12.756 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: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -236.921398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.921398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.953230 (E_RNA) where: Base-Base interactions energy: -171.594 where: short stacking energy: -66.620 Base-Backbone interact. energy: -0.470 local terms energy: -64.888849 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -11.546 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -239.190659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.190659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.299031 (E_RNA) where: Base-Base interactions energy: -169.718 where: short stacking energy: -58.954 Base-Backbone interact. energy: -0.219 local terms energy: -69.362122 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -10.268 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: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -288.022712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.022712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.101250 (E_RNA) where: Base-Base interactions energy: -197.218 where: short stacking energy: -84.808 Base-Backbone interact. energy: -0.261 local terms energy: -90.622187 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -19.938 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: 498 Temperature: 0.950000 Total energy: -281.875745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.875745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.886736 (E_RNA) where: Base-Base interactions energy: -195.954 where: short stacking energy: -75.927 Base-Backbone interact. energy: 0.412 local terms energy: -86.344509 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -17.724 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: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -277.695314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.695314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.755044 (E_RNA) where: Base-Base interactions energy: -199.819 where: short stacking energy: -78.937 Base-Backbone interact. energy: 0.162 local terms energy: -78.097766 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -14.797 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -268.162489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.162489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.190504 (E_RNA) where: Base-Base interactions energy: -192.703 where: short stacking energy: -76.060 Base-Backbone interact. energy: -1.278 local terms energy: -74.209714 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -12.795 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: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -249.027306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.027306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.200391 (E_RNA) where: Base-Base interactions energy: -185.671 where: short stacking energy: -71.500 Base-Backbone interact. energy: 0.382 local terms energy: -63.911623 where: bonds (distance) C4'-P energy: -7.006 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -7.494 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: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -246.084611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.084611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.135069 (E_RNA) where: Base-Base interactions energy: -182.420 where: short stacking energy: -69.191 Base-Backbone interact. energy: -0.944 local terms energy: -62.771333 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.050 (S_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: 498 Temperature: 1.200000 Total energy: -258.575637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.575637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.736688 (E_RNA) where: Base-Base interactions energy: -182.319 where: short stacking energy: -70.511 Base-Backbone interact. energy: -0.059 local terms energy: -76.358579 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -16.182 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: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -238.595050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.595050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.066197 (E_RNA) where: Base-Base interactions energy: -172.802 where: short stacking energy: -67.697 Base-Backbone interact. energy: -0.435 local terms energy: -65.829574 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -10.345 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -244.613226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.613226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.820597 (E_RNA) where: Base-Base interactions energy: -177.018 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.237 local terms energy: -67.566076 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -12.526 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: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -245.574164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.574164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.025285 (E_RNA) where: Base-Base interactions energy: -180.868 where: short stacking energy: -78.548 Base-Backbone interact. energy: -1.368 local terms energy: -63.789150 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -14.128 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: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -281.048912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.048912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.057937 (E_RNA) where: Base-Base interactions energy: -203.556 where: short stacking energy: -84.549 Base-Backbone interact. energy: -0.917 local terms energy: -76.585375 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.009 (S_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: 499 Temperature: 0.950000 Total energy: -281.929282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.929282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.117395 (E_RNA) where: Base-Base interactions energy: -193.513 where: short stacking energy: -78.726 Base-Backbone interact. energy: -0.575 local terms energy: -88.029433 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -19.582 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: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -272.773870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.773870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.927206 (E_RNA) where: Base-Base interactions energy: -189.002 where: short stacking energy: -71.888 Base-Backbone interact. energy: 0.146 local terms energy: -84.071335 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -19.214 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -272.383759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.383759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.460139 (E_RNA) where: Base-Base interactions energy: -197.228 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.091 local terms energy: -75.141178 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.076 (S_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: 499 Temperature: 1.100000 Total energy: -257.105851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.105851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.164630 (E_RNA) where: Base-Base interactions energy: -182.176 where: short stacking energy: -70.007 Base-Backbone interact. energy: -0.534 local terms energy: -74.454495 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -11.465 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: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -253.933189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.933189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.951454 (E_RNA) where: Base-Base interactions energy: -188.041 where: short stacking energy: -70.811 Base-Backbone interact. energy: 0.319 local terms energy: -66.229804 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -13.976 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: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -255.629355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.629355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.749385 (E_RNA) where: Base-Base interactions energy: -184.601 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.183 local terms energy: -70.964998 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -13.544 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: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -246.311535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.311535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.361761 (E_RNA) where: Base-Base interactions energy: -173.439 where: short stacking energy: -69.086 Base-Backbone interact. energy: 0.093 local terms energy: -73.015820 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.050 (S_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: 499 Temperature: 1.300000 Total energy: -238.009768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.009768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.267670 (E_RNA) where: Base-Base interactions energy: -167.809 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.183 local terms energy: -70.276156 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -8.900 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -239.221649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.221649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.477372 (E_RNA) where: Base-Base interactions energy: -166.084 where: short stacking energy: -62.769 Base-Backbone interact. energy: -0.385 local terms energy: -73.008017 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -12.240 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: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -285.818741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.818741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.077547 (E_RNA) where: Base-Base interactions energy: -201.072 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.238 local terms energy: -84.767429 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -17.289 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: 500 Temperature: 0.950000 Total energy: -281.609113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.609113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.791289 (E_RNA) where: Base-Base interactions energy: -195.735 where: short stacking energy: -80.760 Base-Backbone interact. energy: -0.066 local terms energy: -85.989893 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -21.537 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: 500 Temperature: 1.000000 Total energy: -272.997472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.997472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.170890 (E_RNA) where: Base-Base interactions energy: -191.917 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.777 local terms energy: -80.476863 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -16.460 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: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -276.266365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.266365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.361909 (E_RNA) where: Base-Base interactions energy: -194.873 where: short stacking energy: -78.123 Base-Backbone interact. energy: 0.167 local terms energy: -81.655824 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -15.476 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: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -251.246899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.246899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.318182 (E_RNA) where: Base-Base interactions energy: -188.297 where: short stacking energy: -64.278 Base-Backbone interact. energy: 0.286 local terms energy: -63.307345 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -5.210 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: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -261.721789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.721789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.917704 (E_RNA) where: Base-Base interactions energy: -184.619 where: short stacking energy: -74.226 Base-Backbone interact. energy: -0.450 local terms energy: -76.848931 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -18.410 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: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -250.243128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.243128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.250865 (E_RNA) where: Base-Base interactions energy: -183.953 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.249 local terms energy: -66.048871 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -12.664 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: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -246.250650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.250650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.584521 (E_RNA) where: Base-Base interactions energy: -174.729 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.570 local terms energy: -71.284970 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -13.736 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: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -236.636569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.636569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.798946 (E_RNA) where: Base-Base interactions energy: -168.705 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.348 local terms energy: -67.745645 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -6.387 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -10.109 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: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -230.846893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.846893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.898826 (E_RNA) where: Base-Base interactions energy: -167.466 where: short stacking energy: -63.705 Base-Backbone interact. energy: -0.811 local terms energy: -62.622135 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -7.598 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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -283.784471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.784471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.794885 (E_RNA) where: Base-Base interactions energy: -199.626 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.138 local terms energy: -84.030128 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.010 (S_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: 501 Temperature: 0.950000 Total energy: -268.413730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.413730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.443807 (E_RNA) where: Base-Base interactions energy: -185.917 where: short stacking energy: -78.360 Base-Backbone interact. energy: -0.164 local terms energy: -82.362367 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -14.883 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: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -276.115643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.115643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.455018 (E_RNA) where: Base-Base interactions energy: -197.585 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.011 local terms energy: -78.858320 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -18.778 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: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -265.421991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.421991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.939217 (E_RNA) where: Base-Base interactions energy: -188.115 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.364 local terms energy: -77.460347 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -13.241 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: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -249.727948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.727948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.983643 (E_RNA) where: Base-Base interactions energy: -183.626 where: short stacking energy: -70.752 Base-Backbone interact. energy: 1.767 local terms energy: -68.124545 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -12.832 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: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -270.288156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.288156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.406272 (E_RNA) where: Base-Base interactions energy: -193.204 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.658 local terms energy: -76.543849 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -15.183 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: 501 Temperature: 1.200000 Total energy: -247.822464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.822464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.043607 (E_RNA) where: Base-Base interactions energy: -181.801 where: short stacking energy: -70.813 Base-Backbone interact. energy: -0.699 local terms energy: -65.543223 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -9.868 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: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -252.874808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.874808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.895319 (E_RNA) where: Base-Base interactions energy: -178.344 where: short stacking energy: -72.195 Base-Backbone interact. energy: -1.467 local terms energy: -73.084840 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -16.369 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: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -248.341229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.341229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.343192 (E_RNA) where: Base-Base interactions energy: -172.675 where: short stacking energy: -67.723 Base-Backbone interact. energy: -0.024 local terms energy: -75.644027 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.002 (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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -249.018240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.018240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.624236 (E_RNA) where: Base-Base interactions energy: -182.086 where: short stacking energy: -74.254 Base-Backbone interact. energy: -0.016 local terms energy: -67.522859 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -13.007 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14101110 moves confirmed later: 15897488 all moves confirmed: 29998598 percent of confirmed moves: 3.749825 current total energy: -215.501573 recalc. total energy: -215.501573 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13612084 moves confirmed later: 15237514 all moves confirmed: 28849598 percent of confirmed moves: 3.606200 current total energy: -240.047621 recalc. total energy: -240.047621 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13872058 moves confirmed later: 15603458 all moves confirmed: 29475516 percent of confirmed moves: 3.684439 current total energy: -242.550547 recalc. total energy: -242.550547 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14631095 moves confirmed later: 16554841 all moves confirmed: 31185936 percent of confirmed moves: 3.898242 current total energy: -221.906433 recalc. total energy: -221.906433 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14073263 moves confirmed later: 15908359 all moves confirmed: 29981622 percent of confirmed moves: 3.747703 current total energy: -210.716436 recalc. total energy: -210.716436 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15338683 moves confirmed later: 17457686 all moves confirmed: 32796369 percent of confirmed moves: 4.099546 current total energy: -215.725603 recalc. total energy: -215.725603 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13863306 moves confirmed later: 15632372 all moves confirmed: 29495678 percent of confirmed moves: 3.686960 current total energy: -202.327830 recalc. total energy: -202.327830 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14897558 moves confirmed later: 16944061 all moves confirmed: 31841619 percent of confirmed moves: 3.980202 current total energy: -208.317723 recalc. total energy: -208.317723 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14265844 moves confirmed later: 16156953 all moves confirmed: 30422797 percent of confirmed moves: 3.802850 current total energy: -207.431659 recalc. total energy: -207.431659 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15128704 moves confirmed later: 17249327 all moves confirmed: 32378031 percent of confirmed moves: 4.047254 current total energy: -193.270217 recalc. total energy: -193.270217 out arg RESULTS//1/ff-a41c0a2d_01 Time of doing 8000000 iterations: 3187.405 seconds